[(2R,4S)-4-[5-(aminomethyl)-3-methylpyrazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]pyrrolidin-1-yl]-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone

C34H34ClN7O — CID 164946746

IUPAC[(2R,4S)-4-[5-(aminomethyl)-3-methylpyrazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]pyrrolidin-1-yl]-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone
SMILESCc1ccc2c(c1)cc([C@H]1C[C@H](n3nc(C)cc3CN)CN1C(=O)c1cnc3[nH]c(C)cc3c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C34H34ClN7O/c1-20-4-9-30-24(10-20)14-31(40(30)18-23-5-7-27(35)8-6-23)32-15-29(42-28(16-36)12-22(3)39-42)19-41(32)34(43)26-13-25-11-21(2)38-33(25)37-17-26/h4-14,17,29,32H,15-16,18-19,36H2,1-3H3,(H,37,38)/t29-,32+/m0/s1
InChIKeyLJMIMBZGIMDSPE-BHDXBOSCSA-N
MW592.15 g/mol
LogP6.63
Rot. Bonds6

About [(2R,4S)-4-[5-(aminomethyl)-3-methylpyrazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]pyrrolidin-1-yl]-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone

[(2R,4S)-4-[5-(aminomethyl)-3-methylpyrazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]pyrrolidin-1-yl]-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone (PubChem CID 164946746) has the molecular formula C34H34ClN7O and a molecular weight of 592.15 g/mol. Its IUPAC name is [(2R,4S)-4-[5-(aminomethyl)-3-methylpyrazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]pyrrolidin-1-yl]-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone.

Molecular Properties

Compound Name[(2R,4S)-4-[5-(aminomethyl)-3-methylpyrazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]pyrrolidin-1-yl]-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone
PubChem CID164946746
Molecular FormulaC34H34ClN7O
Molecular Weight592.15 g/mol
Exact Mass591.25
IUPAC Name[(2R,4S)-4-[5-(aminomethyl)-3-methylpyrazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]pyrrolidin-1-yl]-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone
SMILESCc1ccc2c(c1)cc([C@H]1C[C@H](n3nc(C)cc3CN)CN1C(=O)c1cnc3[nH]c(C)cc3c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C34H34ClN7O/c1-20-4-9-30-24(10-20)14-31(40(30)18-23-5-7-27(35)8-6-23)32-15-29(42-28(16-36)12-22(3)39-42)19-41(32)34(43)26-13-25-11-21(2)38-33(25)37-17-26/h4-14,17,29,32H,15-16,18-19,36H2,1-3H3,(H,37,38)/t29-,32+/m0/s1
InChIKeyLJMIMBZGIMDSPE-BHDXBOSCSA-N
XLogP6.63
TPSA97.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.15
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-[5-(aminomethyl)-3-methylpyrazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]pyrrolidin-1-yl]-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone?
The IUPAC name of [(2R,4S)-4-[5-(aminomethyl)-3-methylpyrazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]pyrrolidin-1-yl]-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone (CID 164946746) is [(2R,4S)-4-[5-(aminomethyl)-3-methylpyrazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]pyrrolidin-1-yl]-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone.
What is the SMILES notation for [(2R,4S)-4-[5-(aminomethyl)-3-methylpyrazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]pyrrolidin-1-yl]-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone?
The canonical SMILES for [(2R,4S)-4-[5-(aminomethyl)-3-methylpyrazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]pyrrolidin-1-yl]-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone is Cc1ccc2c(c1)cc([C@H]1C[C@H](n3nc(C)cc3CN)CN1C(=O)c1cnc3[nH]c(C)cc3c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of [(2R,4S)-4-[5-(aminomethyl)-3-methylpyrazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]pyrrolidin-1-yl]-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone?
The InChIKey is LJMIMBZGIMDSPE-BHDXBOSCSA-N. The full InChI is InChI=1S/C34H34ClN7O/c1-20-4-9-30-24(10-20)14-31(40(30)18-23-5-7-27(35)8-6-23)32-15-29(42-28(16-36)12-22(3)39-42)19-41(32)34(43)26-13-25-11-21(2)38-33(25)37-17-26/h4-14,17,29,32H,15-16,18-19,36H2,1-3H3,(H,37,38)/t29-,32+/m0/s1.
What are the key properties of [(2R,4S)-4-[5-(aminomethyl)-3-methylpyrazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]pyrrolidin-1-yl]-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone?
[(2R,4S)-4-[5-(aminomethyl)-3-methylpyrazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]pyrrolidin-1-yl]-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone has a molecular weight of 592.15 g/mol, XLogP of 6.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-[5-(aminomethyl)-3-methylpyrazol-1-yl]-2-[1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]pyrrolidin-1-yl]-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone is sourced from PubChem (CID 164946746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).