5-(3-fluoroazetidin-1-yl)-N-[3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pentan-3-yl]-6-[[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]methoxy]pyridine-2-carboxamide

C33H47FN4O5 — CID 150332707

IUPAC5-(3-fluoroazetidin-1-yl)-N-[3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pentan-3-yl]-6-[[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]methoxy]pyridine-2-carboxamide
SMILESCCC(CC)(NC(=O)c1ccc(N2CC(F)C2)c(OC[C@@H]2C[C@H]2COCc2ccccc2)n1)C(=O)N[C@H](CO)CC(C)C
InChIInChI=1S/C33H47FN4O5/c1-5-33(6-2,32(41)35-27(18-39)14-22(3)4)37-30(40)28-12-13-29(38-16-26(34)17-38)31(36-28)43-21-25-15-24(25)20-42-19-23-10-8-7-9-11-23/h7-13,22,24-27,39H,5-6,14-21H2,1-4H3,(H,35,41)(H,37,40)/t24-,25-,27-/m0/s1
InChIKeyGQADEXAISVQDMI-KLJDGLGGSA-N
MW598.76 g/mol
LogP4.28
Rot. Bonds17

About 5-(3-fluoroazetidin-1-yl)-N-[3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pentan-3-yl]-6-[[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]methoxy]pyridine-2-carboxamide

5-(3-fluoroazetidin-1-yl)-N-[3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pentan-3-yl]-6-[[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]methoxy]pyridine-2-carboxamide (PubChem CID 150332707) has the molecular formula C33H47FN4O5 and a molecular weight of 598.76 g/mol. Its IUPAC name is 5-(3-fluoroazetidin-1-yl)-N-[3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pentan-3-yl]-6-[[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]methoxy]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-(3-fluoroazetidin-1-yl)-N-[3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pentan-3-yl]-6-[[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]methoxy]pyridine-2-carboxamide
PubChem CID150332707
Molecular FormulaC33H47FN4O5
Molecular Weight598.76 g/mol
Exact Mass598.35
IUPAC Name5-(3-fluoroazetidin-1-yl)-N-[3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pentan-3-yl]-6-[[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]methoxy]pyridine-2-carboxamide
SMILESCCC(CC)(NC(=O)c1ccc(N2CC(F)C2)c(OC[C@@H]2C[C@H]2COCc2ccccc2)n1)C(=O)N[C@H](CO)CC(C)C
InChIInChI=1S/C33H47FN4O5/c1-5-33(6-2,32(41)35-27(18-39)14-22(3)4)37-30(40)28-12-13-29(38-16-26(34)17-38)31(36-28)43-21-25-15-24(25)20-42-19-23-10-8-7-9-11-23/h7-13,22,24-27,39H,5-6,14-21H2,1-4H3,(H,35,41)(H,37,40)/t24-,25-,27-/m0/s1
InChIKeyGQADEXAISVQDMI-KLJDGLGGSA-N
XLogP4.28
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.76
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[6-[[(1S,2S)-2-[(2,2-dideuterio-2-fluoroethoxy)methyl]cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate
CID 171472425
N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-6-phenylmethoxy-5-pyrrolidin-1-ylpyrazine-2-carboxamide
CID 24831256
2-ethyl-2-[[6-[3-(fluoromethoxy)-2,2-dimethylpropoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]butanoic acid
CID 146289279
N-[(2S)-1-(3-fluoropropoxy)-4-methylpentan-2-yl]-5-(3-methoxyazetidin-1-yl)-6-(oxetan-3-ylmethoxy)pyridine-2-carboxamide
CID 150716959
3-fluoropropyl 2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate
CID 150028494
methyl (4S)-4-[[(2S)-2-ethyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 11308422
3-fluoropropyl (2S)-2-[[6-(cyclopropylmethoxy)-5-pyrrolidin-1-ylpyridine-2-carbonyl]amino]-4-methylpentanoate
CID 155797050
2-fluoro-3-(phenylmethoxymethyl)cyclobutan-1-ol
CID 57425831
trans-(1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 86340040
6-(cyclopropylmethoxy)-N-[1-cyclopropyl-3-(2-methoxyethoxy)propan-2-yl]-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxamide
CID 78010132
2,2,2-trifluoro-N-[(1S,6R)-6-(phenylmethoxymethyl)cyclohex-3-en-1-yl]acetamide
CID 101136351
6-[[3-[(2,2-dideuterio-2-fluoroethoxy)methyl]oxetan-3-yl]methoxy]-N-(1-hydroxypropan-2-yl)-5-(3-methoxyazetidin-1-yl)pyridine-2-carboxamide
CID 146289144

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoroazetidin-1-yl)-N-[3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pentan-3-yl]-6-[[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]methoxy]pyridine-2-carboxamide?
The IUPAC name of 5-(3-fluoroazetidin-1-yl)-N-[3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pentan-3-yl]-6-[[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]methoxy]pyridine-2-carboxamide (CID 150332707) is 5-(3-fluoroazetidin-1-yl)-N-[3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pentan-3-yl]-6-[[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]methoxy]pyridine-2-carboxamide.
What is the SMILES notation for 5-(3-fluoroazetidin-1-yl)-N-[3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pentan-3-yl]-6-[[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]methoxy]pyridine-2-carboxamide?
The canonical SMILES for 5-(3-fluoroazetidin-1-yl)-N-[3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pentan-3-yl]-6-[[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]methoxy]pyridine-2-carboxamide is CCC(CC)(NC(=O)c1ccc(N2CC(F)C2)c(OC[C@@H]2C[C@H]2COCc2ccccc2)n1)C(=O)N[C@H](CO)CC(C)C.
What is the InChIKey of 5-(3-fluoroazetidin-1-yl)-N-[3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pentan-3-yl]-6-[[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]methoxy]pyridine-2-carboxamide?
The InChIKey is GQADEXAISVQDMI-KLJDGLGGSA-N. The full InChI is InChI=1S/C33H47FN4O5/c1-5-33(6-2,32(41)35-27(18-39)14-22(3)4)37-30(40)28-12-13-29(38-16-26(34)17-38)31(36-28)43-21-25-15-24(25)20-42-19-23-10-8-7-9-11-23/h7-13,22,24-27,39H,5-6,14-21H2,1-4H3,(H,35,41)(H,37,40)/t24-,25-,27-/m0/s1.
What are the key properties of 5-(3-fluoroazetidin-1-yl)-N-[3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pentan-3-yl]-6-[[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]methoxy]pyridine-2-carboxamide?
5-(3-fluoroazetidin-1-yl)-N-[3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pentan-3-yl]-6-[[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]methoxy]pyridine-2-carboxamide has a molecular weight of 598.76 g/mol, XLogP of 4.28, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoroazetidin-1-yl)-N-[3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pentan-3-yl]-6-[[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]methoxy]pyridine-2-carboxamide is sourced from PubChem (CID 150332707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).