3-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-3-phenylmethoxyphenyl)-5-fluoropyridine-2-carboxamide

C29H27F3N6O2 — CID 69046398

IUPAC3-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-3-phenylmethoxyphenyl)-5-fluoropyridine-2-carboxamide
SMILESNc1cc(F)c(-c2c(F)ccc(OCc3ccccc3)c2F)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIInChI=1S/C29H27F3N6O2/c30-19-8-9-24(40-16-17-5-2-1-3-6-17)26(32)25(19)27-20(31)13-21(34)28(37-27)29(39)36-22-14-35-11-10-23(22)38-12-4-7-18(33)15-38/h1-3,5-6,8-11,13-14,18H,4,7,12,15-16,33-34H2,(H,36,39)/t18-/m0/s1
InChIKeyYEQDZYQDILDJJK-SFHVURJKSA-N
MW548.57 g/mol
LogP4.90
Rot. Bonds7

About 3-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-3-phenylmethoxyphenyl)-5-fluoropyridine-2-carboxamide

3-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-3-phenylmethoxyphenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 69046398) has the molecular formula C29H27F3N6O2 and a molecular weight of 548.57 g/mol. Its IUPAC name is 3-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-3-phenylmethoxyphenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-3-phenylmethoxyphenyl)-5-fluoropyridine-2-carboxamide
PubChem CID69046398
Molecular FormulaC29H27F3N6O2
Molecular Weight548.57 g/mol
Exact Mass548.21
IUPAC Name3-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-3-phenylmethoxyphenyl)-5-fluoropyridine-2-carboxamide
SMILESNc1cc(F)c(-c2c(F)ccc(OCc3ccccc3)c2F)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIInChI=1S/C29H27F3N6O2/c30-19-8-9-24(40-16-17-5-2-1-3-6-17)26(32)25(19)27-20(31)13-21(34)28(37-27)29(39)36-22-14-35-11-10-23(22)38-12-4-7-18(33)15-38/h1-3,5-6,8-11,13-14,18H,4,7,12,15-16,33-34H2,(H,36,39)/t18-/m0/s1
InChIKeyYEQDZYQDILDJJK-SFHVURJKSA-N
XLogP4.90
TPSA119.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.57
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-3-phenylmethoxyphenyl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-3-phenylmethoxyphenyl)-5-fluoropyridine-2-carboxamide (CID 69046398) is 3-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-3-phenylmethoxyphenyl)-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-3-phenylmethoxyphenyl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-3-phenylmethoxyphenyl)-5-fluoropyridine-2-carboxamide is Nc1cc(F)c(-c2c(F)ccc(OCc3ccccc3)c2F)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1.
What is the InChIKey of 3-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-3-phenylmethoxyphenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is YEQDZYQDILDJJK-SFHVURJKSA-N. The full InChI is InChI=1S/C29H27F3N6O2/c30-19-8-9-24(40-16-17-5-2-1-3-6-17)26(32)25(19)27-20(31)13-21(34)28(37-27)29(39)36-22-14-35-11-10-23(22)38-12-4-7-18(33)15-38/h1-3,5-6,8-11,13-14,18H,4,7,12,15-16,33-34H2,(H,36,39)/t18-/m0/s1.
What are the key properties of 3-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-3-phenylmethoxyphenyl)-5-fluoropyridine-2-carboxamide?
3-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-3-phenylmethoxyphenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 548.57 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-3-phenylmethoxyphenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 69046398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).