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

C29H31FN6O3 — CID 164625588

IUPAC2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide
SMILESO=C(NCC1CCN(Cc2cccc(F)c2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1
InChIInChI=1S/C29H31FN6O3/c30-24-3-1-2-20(12-24)18-36-10-7-19(8-11-36)15-33-27(37)23-13-25(17-31-16-23)34-29(39)22-6-9-32-26(14-22)35-28(38)21-4-5-21/h1-3,6,9,12-14,16-17,19,21H,4-5,7-8,10-11,15,18H2,(H,33,37)(H,34,39)(H,32,35,38)
InChIKeyKEUNJQULSSTRRQ-UHFFFAOYSA-N
MW530.60 g/mol
LogP3.86
Rot. Bonds9

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

2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 164625588) has the molecular formula C29H31FN6O3 and a molecular weight of 530.60 g/mol. Its IUPAC name is 2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide
PubChem CID164625588
Molecular FormulaC29H31FN6O3
Molecular Weight530.60 g/mol
Exact Mass530.24
IUPAC Name2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide
SMILESO=C(NCC1CCN(Cc2cccc(F)c2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1
InChIInChI=1S/C29H31FN6O3/c30-24-3-1-2-20(12-24)18-36-10-7-19(8-11-36)15-33-27(37)23-13-25(17-31-16-23)34-29(39)22-6-9-32-26(14-22)35-28(38)21-4-5-21/h1-3,6,9,12-14,16-17,19,21H,4-5,7-8,10-11,15,18H2,(H,33,37)(H,34,39)(H,32,35,38)
InChIKeyKEUNJQULSSTRRQ-UHFFFAOYSA-N
XLogP3.86
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 53.86
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-fluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide?
The IUPAC name of 2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide (CID 164625588) is 2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide is O=C(NCC1CCN(Cc2cccc(F)c2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1.
What is the InChIKey of 2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide?
The InChIKey is KEUNJQULSSTRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O3/c30-24-3-1-2-20(12-24)18-36-10-7-19(8-11-36)15-33-27(37)23-13-25(17-31-16-23)34-29(39)22-6-9-32-26(14-22)35-28(38)21-4-5-21/h1-3,6,9,12-14,16-17,19,21H,4-5,7-8,10-11,15,18H2,(H,33,37)(H,34,39)(H,32,35,38).
What are the key properties of 2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide?
2-(cyclopropanecarbonylamino)-N-[5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 530.60 g/mol, XLogP of 3.86, 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-fluorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 164625588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).