N-[2-[3-(aminomethyl)-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide

C24H28F2N4O5 — CID 129256252

IUPACN-[2-[3-(aminomethyl)-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
SMILESNCc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C(=O)[C@@H](O)CO)CC1(F)F
InChIInChI=1S/C24H28F2N4O5/c25-24(26)13-30(23(34)19(32)12-31)8-6-21(24)35-20-4-3-15(9-16(20)11-27)18-10-17(5-7-28-18)29-22(33)14-1-2-14/h3-5,7,9-10,14,19,21,31-32H,1-2,6,8,11-13,27H2,(H,28,29,33)/t19-,21-/m0/s1
InChIKeyFWXDJSQKKDCYDX-FPOVZHCZSA-N
MW490.51 g/mol
LogP1.52
Rot. Bonds8

About N-[2-[3-(aminomethyl)-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide

N-[2-[3-(aminomethyl)-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide (PubChem CID 129256252) has the molecular formula C24H28F2N4O5 and a molecular weight of 490.51 g/mol. Its IUPAC name is N-[2-[3-(aminomethyl)-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[3-(aminomethyl)-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
PubChem CID129256252
Molecular FormulaC24H28F2N4O5
Molecular Weight490.51 g/mol
Exact Mass490.20
IUPAC NameN-[2-[3-(aminomethyl)-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide
SMILESNCc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C(=O)[C@@H](O)CO)CC1(F)F
InChIInChI=1S/C24H28F2N4O5/c25-24(26)13-30(23(34)19(32)12-31)8-6-21(24)35-20-4-3-15(9-16(20)11-27)18-10-17(5-7-28-18)29-22(33)14-1-2-14/h3-5,7,9-10,14,19,21,31-32H,1-2,6,8,11-13,27H2,(H,28,29,33)/t19-,21-/m0/s1
InChIKeyFWXDJSQKKDCYDX-FPOVZHCZSA-N
XLogP1.52
TPSA138.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[2-[3-(aminomethyl)-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(aminomethyl)-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[3-(aminomethyl)-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide (CID 129256252) is N-[2-[3-(aminomethyl)-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[3-(aminomethyl)-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[3-(aminomethyl)-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide is NCc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(C(=O)[C@@H](O)CO)CC1(F)F.
What is the InChIKey of N-[2-[3-(aminomethyl)-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide?
The InChIKey is FWXDJSQKKDCYDX-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H28F2N4O5/c25-24(26)13-30(23(34)19(32)12-31)8-6-21(24)35-20-4-3-15(9-16(20)11-27)18-10-17(5-7-28-18)29-22(33)14-1-2-14/h3-5,7,9-10,14,19,21,31-32H,1-2,6,8,11-13,27H2,(H,28,29,33)/t19-,21-/m0/s1.
What are the key properties of N-[2-[3-(aminomethyl)-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide?
N-[2-[3-(aminomethyl)-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide has a molecular weight of 490.51 g/mol, XLogP of 1.52, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(aminomethyl)-4-[(4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 129256252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).