N-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide

C27H27ClN6O2 — CID 164621957

IUPACN-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
SMILESO=C(NCC1CCN(Cc2cccc(Cl)c2)CC1)c1cncc(NC(=O)c2ccnc3[nH]ccc23)c1
InChIInChI=1S/C27H27ClN6O2/c28-21-3-1-2-19(12-21)17-34-10-6-18(7-11-34)14-32-26(35)20-13-22(16-29-15-20)33-27(36)24-5-9-31-25-23(24)4-8-30-25/h1-5,8-9,12-13,15-16,18H,6-7,10-11,14,17H2,(H,30,31)(H,32,35)(H,33,36)
InChIKeyRXSPMQWZEIHVDM-UHFFFAOYSA-N
MW503.01 g/mol
LogP4.51
Rot. Bonds7

About N-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide

N-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide (PubChem CID 164621957) has the molecular formula C27H27ClN6O2 and a molecular weight of 503.01 g/mol. Its IUPAC name is N-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
PubChem CID164621957
Molecular FormulaC27H27ClN6O2
Molecular Weight503.01 g/mol
Exact Mass502.19
IUPAC NameN-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
SMILESO=C(NCC1CCN(Cc2cccc(Cl)c2)CC1)c1cncc(NC(=O)c2ccnc3[nH]ccc23)c1
InChIInChI=1S/C27H27ClN6O2/c28-21-3-1-2-19(12-21)17-34-10-6-18(7-11-34)14-32-26(35)20-13-22(16-29-15-20)33-27(36)24-5-9-31-25-23(24)4-8-30-25/h1-5,8-9,12-13,15-16,18H,6-7,10-11,14,17H2,(H,30,31)(H,32,35)(H,33,36)
InChIKeyRXSPMQWZEIHVDM-UHFFFAOYSA-N
XLogP4.51
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.01
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide?
The IUPAC name of N-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide (CID 164621957) is N-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide.
What is the SMILES notation for N-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide?
The canonical SMILES for N-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide is O=C(NCC1CCN(Cc2cccc(Cl)c2)CC1)c1cncc(NC(=O)c2ccnc3[nH]ccc23)c1.
What is the InChIKey of N-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide?
The InChIKey is RXSPMQWZEIHVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O2/c28-21-3-1-2-19(12-21)17-34-10-6-18(7-11-34)14-32-26(35)20-13-22(16-29-15-20)33-27(36)24-5-9-31-25-23(24)4-8-30-25/h1-5,8-9,12-13,15-16,18H,6-7,10-11,14,17H2,(H,30,31)(H,32,35)(H,33,36).
What are the key properties of N-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide?
N-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide has a molecular weight of 503.01 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide is sourced from PubChem (CID 164621957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).