trans-(1R,3R)-N-[(2S)-5-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-3-[(2-methyl-4-pyridinyl)methyl]cyclopentane-1-carboxamide

C26H31ClN4O2 — CID 158677322

IUPACtrans-(1R,3R)-N-[(2S)-5-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-3-[(2-methyl-4-pyridinyl)methyl]cyclopentane-1-carboxamide
SMILESCc1cc(C[C@@H]2CC[C@@H](C(=O)N[C@@H](C)C(=O)CCc3cnc4c(c3)c(Cl)cn4C)C2)ccn1
InChIInChI=1S/C26H31ClN4O2/c1-16-10-19(8-9-28-16)11-18-4-6-21(12-18)26(33)30-17(2)24(32)7-5-20-13-22-23(27)15-31(3)25(22)29-14-20/h8-10,13-15,17-18,21H,4-7,11-12H2,1-3H3,(H,30,33)/t17-,18-,21+/m0/s1
InChIKeyIERLGVATWQCQSO-BBTUJRGHSA-N
MW467.01 g/mol
LogP4.60
Rot. Bonds8

About trans-(1R,3R)-N-[(2S)-5-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-3-[(2-methyl-4-pyridinyl)methyl]cyclopentane-1-carboxamide

trans-(1R,3R)-N-[(2S)-5-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-3-[(2-methyl-4-pyridinyl)methyl]cyclopentane-1-carboxamide (PubChem CID 158677322) has the molecular formula C26H31ClN4O2 and a molecular weight of 467.01 g/mol. Its IUPAC name is trans-(1R,3R)-N-[(2S)-5-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-3-[(2-methyl-4-pyridinyl)methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-N-[(2S)-5-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-3-[(2-methyl-4-pyridinyl)methyl]cyclopentane-1-carboxamide
PubChem CID158677322
Molecular FormulaC26H31ClN4O2
Molecular Weight467.01 g/mol
Exact Mass466.21
IUPAC Nametrans-(1R,3R)-N-[(2S)-5-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-3-[(2-methyl-4-pyridinyl)methyl]cyclopentane-1-carboxamide
SMILESCc1cc(C[C@@H]2CC[C@@H](C(=O)N[C@@H](C)C(=O)CCc3cnc4c(c3)c(Cl)cn4C)C2)ccn1
InChIInChI=1S/C26H31ClN4O2/c1-16-10-19(8-9-28-16)11-18-4-6-21(12-18)26(33)30-17(2)24(32)7-5-20-13-22-23(27)15-31(3)25(22)29-14-20/h8-10,13-15,17-18,21H,4-7,11-12H2,1-3H3,(H,30,33)/t17-,18-,21+/m0/s1
InChIKeyIERLGVATWQCQSO-BBTUJRGHSA-N
XLogP4.60
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.01
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-N-[(2S)-5-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-3-[(2-methyl-4-pyridinyl)methyl]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-N-[(2S)-5-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-3-[(2-methyl-4-pyridinyl)methyl]cyclopentane-1-carboxamide (CID 158677322) is trans-(1R,3R)-N-[(2S)-5-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-3-[(2-methyl-4-pyridinyl)methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-N-[(2S)-5-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-3-[(2-methyl-4-pyridinyl)methyl]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-N-[(2S)-5-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-3-[(2-methyl-4-pyridinyl)methyl]cyclopentane-1-carboxamide is Cc1cc(C[C@@H]2CC[C@@H](C(=O)N[C@@H](C)C(=O)CCc3cnc4c(c3)c(Cl)cn4C)C2)ccn1.
What is the InChIKey of trans-(1R,3R)-N-[(2S)-5-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-3-[(2-methyl-4-pyridinyl)methyl]cyclopentane-1-carboxamide?
The InChIKey is IERLGVATWQCQSO-BBTUJRGHSA-N. The full InChI is InChI=1S/C26H31ClN4O2/c1-16-10-19(8-9-28-16)11-18-4-6-21(12-18)26(33)30-17(2)24(32)7-5-20-13-22-23(27)15-31(3)25(22)29-14-20/h8-10,13-15,17-18,21H,4-7,11-12H2,1-3H3,(H,30,33)/t17-,18-,21+/m0/s1.
What are the key properties of trans-(1R,3R)-N-[(2S)-5-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-3-[(2-methyl-4-pyridinyl)methyl]cyclopentane-1-carboxamide?
trans-(1R,3R)-N-[(2S)-5-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-3-[(2-methyl-4-pyridinyl)methyl]cyclopentane-1-carboxamide has a molecular weight of 467.01 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-N-[(2S)-5-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-3-[(2-methyl-4-pyridinyl)methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 158677322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).