(3S)-N-[4-[4-[[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-3-(dimethylamino)pyrrolidine-1-carboxamide

C32H36Cl2N8O4 — CID 53472599

IUPAC(3S)-N-[4-[4-[[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-3-(dimethylamino)pyrrolidine-1-carboxamide
SMILESCN(C)[C@H]1CCN(C(=O)Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(O)cc4)c(Cl)c3Cl)ccn2)C1
InChIInChI=1S/C32H36Cl2N8O4/c1-32(2,3)25-17-27(42(39-25)19-6-8-21(43)9-7-19)38-30(44)36-23-10-11-24(29(34)28(23)33)46-22-12-14-35-26(16-22)37-31(45)41-15-13-20(18-41)40(4)5/h6-12,14,16-17,20,43H,13,15,18H2,1-5H3,(H,35,37,45)(H2,36,38,44)/t20-/m0/s1
InChIKeyKFTOWMMGQBUFAJ-FQEVSTJZSA-N
MW667.60 g/mol
LogP7.18
Rot. Bonds7

About (3S)-N-[4-[4-[[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-3-(dimethylamino)pyrrolidine-1-carboxamide

(3S)-N-[4-[4-[[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-3-(dimethylamino)pyrrolidine-1-carboxamide (PubChem CID 53472599) has the molecular formula C32H36Cl2N8O4 and a molecular weight of 667.60 g/mol. Its IUPAC name is (3S)-N-[4-[4-[[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-3-(dimethylamino)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-[4-[[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-3-(dimethylamino)pyrrolidine-1-carboxamide
PubChem CID53472599
Molecular FormulaC32H36Cl2N8O4
Molecular Weight667.60 g/mol
Exact Mass666.22
IUPAC Name(3S)-N-[4-[4-[[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-3-(dimethylamino)pyrrolidine-1-carboxamide
SMILESCN(C)[C@H]1CCN(C(=O)Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(O)cc4)c(Cl)c3Cl)ccn2)C1
InChIInChI=1S/C32H36Cl2N8O4/c1-32(2,3)25-17-27(42(39-25)19-6-8-21(43)9-7-19)38-30(44)36-23-10-11-24(29(34)28(23)33)46-22-12-14-35-26(16-22)37-31(45)41-15-13-20(18-41)40(4)5/h6-12,14,16-17,20,43H,13,15,18H2,1-5H3,(H,35,37,45)(H2,36,38,44)/t20-/m0/s1
InChIKeyKFTOWMMGQBUFAJ-FQEVSTJZSA-N
XLogP7.18
TPSA136.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.60
LogP ≤ 57.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S)-N-[4-[4-[[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-3-(dimethylamino)pyrrolidine-1-carboxamide with MolForge

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Related Compounds

N-[4-[4-[[3-tert-butyl-1-(4-hydroxy-2-methylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-3-(dimethylamino)pyrrolidine-1-carboxamide
CID 71236793
N-[4-[4-[[3-tert-butyl-1-(4-methylsulfanylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]pyrrolidine-1-carboxamide
CID 53472554
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]phenyl]urea
CID 53472223
1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(propylcarbamoylamino)-4-pyridinyl]oxy]phenyl]urea
CID 71242793
N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]morpholine-4-carboxamide
CID 46235389
1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]methoxy]phenyl]urea
CID 53472645
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(N-cyclopropyl-C-methylcarbonimidoyl)amino]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 91358531
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(piperidin-4-ylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 46235246
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(1-methylsulfonylpiperidin-4-yl)carbamoylamino]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 46235388
1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
CID 54766496
N-[4-[4-[[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-(dimethylamino)acetamide
CID 130457655
3-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-1-methyl-1-(2-morpholin-4-ylethyl)urea
CID 46235540

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-[4-[[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-3-(dimethylamino)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[4-[4-[[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-3-(dimethylamino)pyrrolidine-1-carboxamide (CID 53472599) is (3S)-N-[4-[4-[[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-3-(dimethylamino)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[4-[4-[[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-3-(dimethylamino)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[4-[4-[[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-3-(dimethylamino)pyrrolidine-1-carboxamide is CN(C)[C@H]1CCN(C(=O)Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(O)cc4)c(Cl)c3Cl)ccn2)C1.
What is the InChIKey of (3S)-N-[4-[4-[[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-3-(dimethylamino)pyrrolidine-1-carboxamide?
The InChIKey is KFTOWMMGQBUFAJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H36Cl2N8O4/c1-32(2,3)25-17-27(42(39-25)19-6-8-21(43)9-7-19)38-30(44)36-23-10-11-24(29(34)28(23)33)46-22-12-14-35-26(16-22)37-31(45)41-15-13-20(18-41)40(4)5/h6-12,14,16-17,20,43H,13,15,18H2,1-5H3,(H,35,37,45)(H2,36,38,44)/t20-/m0/s1.
What are the key properties of (3S)-N-[4-[4-[[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-3-(dimethylamino)pyrrolidine-1-carboxamide?
(3S)-N-[4-[4-[[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-3-(dimethylamino)pyrrolidine-1-carboxamide has a molecular weight of 667.60 g/mol, XLogP of 7.18, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-[4-[[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-3-(dimethylamino)pyrrolidine-1-carboxamide is sourced from PubChem (CID 53472599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).