4-[(3-chloro-4-fluorophenyl)methyl]-1-[(2S)-1-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C23H24Cl2FN5O2 — CID 162449994

IUPAC4-[(3-chloro-4-fluorophenyl)methyl]-1-[(2S)-1-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESC[C@@H](C(=O)NCc1cnc2[nH]cc(Cl)c2c1)N1CC(Cc2ccc(F)c(Cl)c2)CC1C(N)=O
InChIInChI=1S/C23H24Cl2FN5O2/c1-12(23(33)30-9-15-5-16-18(25)10-29-22(16)28-8-15)31-11-14(7-20(31)21(27)32)4-13-2-3-19(26)17(24)6-13/h2-3,5-6,8,10,12,14,20H,4,7,9,11H2,1H3,(H2,27,32)(H,28,29)(H,30,33)/t12-,14?,20?/m0/s1
InChIKeyHGHBJPOUTGCVQB-VAEFPZBPSA-N
MW492.38 g/mol
LogP3.43
Rot. Bonds7

About 4-[(3-chloro-4-fluorophenyl)methyl]-1-[(2S)-1-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

4-[(3-chloro-4-fluorophenyl)methyl]-1-[(2S)-1-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 162449994) has the molecular formula C23H24Cl2FN5O2 and a molecular weight of 492.38 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorophenyl)methyl]-1-[(2S)-1-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-[(3-chloro-4-fluorophenyl)methyl]-1-[(2S)-1-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID162449994
Molecular FormulaC23H24Cl2FN5O2
Molecular Weight492.38 g/mol
Exact Mass491.13
IUPAC Name4-[(3-chloro-4-fluorophenyl)methyl]-1-[(2S)-1-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESC[C@@H](C(=O)NCc1cnc2[nH]cc(Cl)c2c1)N1CC(Cc2ccc(F)c(Cl)c2)CC1C(N)=O
InChIInChI=1S/C23H24Cl2FN5O2/c1-12(23(33)30-9-15-5-16-18(25)10-29-22(16)28-8-15)31-11-14(7-20(31)21(27)32)4-13-2-3-19(26)17(24)6-13/h2-3,5-6,8,10,12,14,20H,4,7,9,11H2,1H3,(H2,27,32)(H,28,29)(H,30,33)/t12-,14?,20?/m0/s1
InChIKeyHGHBJPOUTGCVQB-VAEFPZBPSA-N
XLogP3.43
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.38
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[(3-chloro-4-fluorophenyl)methyl]-1-[(2S)-1-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

1-[(2S)-1-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide
CID 153286832
1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 153286959
4-[(3-chloro-4-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide
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4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanamide
CID 80545171
2-amino-N-[(3-chloro-4-fluorophenyl)methyl]propanamide;hydrochloride
CID 119280875
2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-methylbutanamide
CID 62538439
1-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide
CID 153286845
N'-[(3-chloro-4-fluorophenyl)methyl]oxamide
CID 115191859
2-chloro-4-(cyclopropylmethyl)-1-fluorobenzene
CID 155293823
1-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide;dihydrochloride
CID 153286611
2-amino-3-(3,4-difluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 67192533
N-[[6-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]oxy-3-pyridinyl]methyl]-3-methylbutanamide
CID 46190049

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluorophenyl)methyl]-1-[(2S)-1-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-[(3-chloro-4-fluorophenyl)methyl]-1-[(2S)-1-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 162449994) is 4-[(3-chloro-4-fluorophenyl)methyl]-1-[(2S)-1-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-[(3-chloro-4-fluorophenyl)methyl]-1-[(2S)-1-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-[(3-chloro-4-fluorophenyl)methyl]-1-[(2S)-1-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is C[C@@H](C(=O)NCc1cnc2[nH]cc(Cl)c2c1)N1CC(Cc2ccc(F)c(Cl)c2)CC1C(N)=O.
What is the InChIKey of 4-[(3-chloro-4-fluorophenyl)methyl]-1-[(2S)-1-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is HGHBJPOUTGCVQB-VAEFPZBPSA-N. The full InChI is InChI=1S/C23H24Cl2FN5O2/c1-12(23(33)30-9-15-5-16-18(25)10-29-22(16)28-8-15)31-11-14(7-20(31)21(27)32)4-13-2-3-19(26)17(24)6-13/h2-3,5-6,8,10,12,14,20H,4,7,9,11H2,1H3,(H2,27,32)(H,28,29)(H,30,33)/t12-,14?,20?/m0/s1.
What are the key properties of 4-[(3-chloro-4-fluorophenyl)methyl]-1-[(2S)-1-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
4-[(3-chloro-4-fluorophenyl)methyl]-1-[(2S)-1-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 492.38 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-fluorophenyl)methyl]-1-[(2S)-1-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162449994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).