2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide

C29H30F2N6O3 — CID 164619630

IUPAC2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide
SMILESO=C(NCC1CCN(Cc2ccc(F)c(F)c2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1
InChIInChI=1S/C29H30F2N6O3/c30-24-4-1-19(11-25(24)31)17-37-9-6-18(7-10-37)14-34-27(38)22-12-23(16-32-15-22)35-29(40)21-5-8-33-26(13-21)36-28(39)20-2-3-20/h1,4-5,8,11-13,15-16,18,20H,2-3,6-7,9-10,14,17H2,(H,34,38)(H,35,40)(H,33,36,39)
InChIKeyCTEPQURVBGQIEL-UHFFFAOYSA-N
MW548.59 g/mol
LogP4.00
Rot. Bonds9

About 2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide

2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 164619630) has the molecular formula C29H30F2N6O3 and a molecular weight of 548.59 g/mol. Its IUPAC name is 2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide
PubChem CID164619630
Molecular FormulaC29H30F2N6O3
Molecular Weight548.59 g/mol
Exact Mass548.23
IUPAC Name2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide
SMILESO=C(NCC1CCN(Cc2ccc(F)c(F)c2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1
InChIInChI=1S/C29H30F2N6O3/c30-24-4-1-19(11-25(24)31)17-37-9-6-18(7-10-37)14-34-27(38)22-12-23(16-32-15-22)35-29(40)21-5-8-33-26(13-21)36-28(39)20-2-3-20/h1,4-5,8,11-13,15-16,18,20H,2-3,6-7,9-10,14,17H2,(H,34,38)(H,35,40)(H,33,36,39)
InChIKeyCTEPQURVBGQIEL-UHFFFAOYSA-N
XLogP4.00
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide?
The IUPAC name of 2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide (CID 164619630) is 2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide is O=C(NCC1CCN(Cc2ccc(F)c(F)c2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1.
What is the InChIKey of 2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide?
The InChIKey is CTEPQURVBGQIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O3/c30-24-4-1-19(11-25(24)31)17-37-9-6-18(7-10-37)14-34-27(38)22-12-23(16-32-15-22)35-29(40)21-5-8-33-26(13-21)36-28(39)20-2-3-20/h1,4-5,8,11-13,15-16,18,20H,2-3,6-7,9-10,14,17H2,(H,34,38)(H,35,40)(H,33,36,39).
What are the key properties of 2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide?
2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 548.59 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 164619630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).