4-(3-carbamoyl-5-fluoro-4-hydroxyphenyl)-1-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-N,N-dimethyl-2-(methylideneamino)pyrrole-3-carboxamide

C28H31ClF2N8O4 — CID 167216403

IUPAC4-(3-carbamoyl-5-fluoro-4-hydroxyphenyl)-1-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-N,N-dimethyl-2-(methylideneamino)pyrrole-3-carboxamide
SMILESC=Nc1c(C(=O)N(C)C)c(-c2cc(F)c(O)c(C(N)=O)c2)cn1CC(=O)Nc1cc(N2CCN(C)C[C@@H]2C)nc(F)c1Cl
InChIInChI=1S/C28H31ClF2N8O4/c1-14-11-37(5)6-7-39(14)20-10-19(23(29)25(31)35-20)34-21(40)13-38-12-17(22(27(38)33-2)28(43)36(3)4)15-8-16(26(32)42)24(41)18(30)9-15/h8-10,12,14,41H,2,6-7,11,13H2,1,3-5H3,(H2,32,42)(H,34,35,40)/t14-/m0/s1
InChIKeyJWRUBYYLZRPKDO-AWEZNQCLSA-N
MW617.06 g/mol
LogP3.10
Rot. Bonds8

About 4-(3-carbamoyl-5-fluoro-4-hydroxyphenyl)-1-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-N,N-dimethyl-2-(methylideneamino)pyrrole-3-carboxamide

4-(3-carbamoyl-5-fluoro-4-hydroxyphenyl)-1-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-N,N-dimethyl-2-(methylideneamino)pyrrole-3-carboxamide (PubChem CID 167216403) has the molecular formula C28H31ClF2N8O4 and a molecular weight of 617.06 g/mol. Its IUPAC name is 4-(3-carbamoyl-5-fluoro-4-hydroxyphenyl)-1-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-N,N-dimethyl-2-(methylideneamino)pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-(3-carbamoyl-5-fluoro-4-hydroxyphenyl)-1-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-N,N-dimethyl-2-(methylideneamino)pyrrole-3-carboxamide
PubChem CID167216403
Molecular FormulaC28H31ClF2N8O4
Molecular Weight617.06 g/mol
Exact Mass616.21
IUPAC Name4-(3-carbamoyl-5-fluoro-4-hydroxyphenyl)-1-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-N,N-dimethyl-2-(methylideneamino)pyrrole-3-carboxamide
SMILESC=Nc1c(C(=O)N(C)C)c(-c2cc(F)c(O)c(C(N)=O)c2)cn1CC(=O)Nc1cc(N2CCN(C)C[C@@H]2C)nc(F)c1Cl
InChIInChI=1S/C28H31ClF2N8O4/c1-14-11-37(5)6-7-39(14)20-10-19(23(29)25(31)35-20)34-21(40)13-38-12-17(22(27(38)33-2)28(43)36(3)4)15-8-16(26(32)42)24(41)18(30)9-15/h8-10,12,14,41H,2,6-7,11,13H2,1,3-5H3,(H2,32,42)(H,34,35,40)/t14-/m0/s1
InChIKeyJWRUBYYLZRPKDO-AWEZNQCLSA-N
XLogP3.10
TPSA149.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.06
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-(3-carbamoyl-5-fluoro-4-hydroxyphenyl)-1-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-N,N-dimethyl-2-(methylideneamino)pyrrole-3-carboxamide with MolForge

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Related Compounds

5-[7-[2-[[3-chloro-2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide
CID 155222590
5-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide
CID 155222468
5-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-methoxy-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide
CID 139405747
3-[7-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2,5-difluoro-6-hydroxybenzamide
CID 155222792
5-[6-[2-[[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl]-3,4-difluoro-2-hydroxybenzamide
CID 172875307
N-[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]-2-[4-(3-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide
CID 170225687
[3-chloro-6-(2,4-dimethylpiperazin-1-yl)-2-fluoro-4-pyridinyl]carbamic acid
CID 155227649
3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide
CID 139405168
5-[7-[2-[[5-chloro-2-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzamide
CID 155222617
N-[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]-2-[4-(3-chloro-2-fluoro-5-formyl-4-hydroxyphenyl)-2-oxo-1,6,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-6-yl]acetamide
CID 170224380
5-[7-[2-[[5-chloro-2-(2,4-dimethylpiperazin-1-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide
CID 155222662
5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide
CID 155222702

Frequently Asked Questions

What is the IUPAC name of 4-(3-carbamoyl-5-fluoro-4-hydroxyphenyl)-1-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-N,N-dimethyl-2-(methylideneamino)pyrrole-3-carboxamide?
The IUPAC name of 4-(3-carbamoyl-5-fluoro-4-hydroxyphenyl)-1-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-N,N-dimethyl-2-(methylideneamino)pyrrole-3-carboxamide (CID 167216403) is 4-(3-carbamoyl-5-fluoro-4-hydroxyphenyl)-1-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-N,N-dimethyl-2-(methylideneamino)pyrrole-3-carboxamide.
What is the SMILES notation for 4-(3-carbamoyl-5-fluoro-4-hydroxyphenyl)-1-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-N,N-dimethyl-2-(methylideneamino)pyrrole-3-carboxamide?
The canonical SMILES for 4-(3-carbamoyl-5-fluoro-4-hydroxyphenyl)-1-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-N,N-dimethyl-2-(methylideneamino)pyrrole-3-carboxamide is C=Nc1c(C(=O)N(C)C)c(-c2cc(F)c(O)c(C(N)=O)c2)cn1CC(=O)Nc1cc(N2CCN(C)C[C@@H]2C)nc(F)c1Cl.
What is the InChIKey of 4-(3-carbamoyl-5-fluoro-4-hydroxyphenyl)-1-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-N,N-dimethyl-2-(methylideneamino)pyrrole-3-carboxamide?
The InChIKey is JWRUBYYLZRPKDO-AWEZNQCLSA-N. The full InChI is InChI=1S/C28H31ClF2N8O4/c1-14-11-37(5)6-7-39(14)20-10-19(23(29)25(31)35-20)34-21(40)13-38-12-17(22(27(38)33-2)28(43)36(3)4)15-8-16(26(32)42)24(41)18(30)9-15/h8-10,12,14,41H,2,6-7,11,13H2,1,3-5H3,(H2,32,42)(H,34,35,40)/t14-/m0/s1.
What are the key properties of 4-(3-carbamoyl-5-fluoro-4-hydroxyphenyl)-1-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-N,N-dimethyl-2-(methylideneamino)pyrrole-3-carboxamide?
4-(3-carbamoyl-5-fluoro-4-hydroxyphenyl)-1-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-N,N-dimethyl-2-(methylideneamino)pyrrole-3-carboxamide has a molecular weight of 617.06 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carbamoyl-5-fluoro-4-hydroxyphenyl)-1-[2-[[3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoro-4-pyridinyl]amino]-2-oxoethyl]-N,N-dimethyl-2-(methylideneamino)pyrrole-3-carboxamide is sourced from PubChem (CID 167216403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).