(3S)-N-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)-4-(difluoromethoxy)-3-phenylbutanamide

C17H17F2N5O2 — CID 118649744

IUPAC(3S)-N-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)-4-(difluoromethoxy)-3-phenylbutanamide
SMILESNc1n[nH]c2cc(NC(=O)C[C@H](COC(F)F)c3ccccc3)ncc12
InChIInChI=1S/C17H17F2N5O2/c18-17(19)26-9-11(10-4-2-1-3-5-10)6-15(25)22-14-7-13-12(8-21-14)16(20)24-23-13/h1-5,7-8,11,17H,6,9H2,(H3,20,23,24)(H,21,22,25)/t11-/m1/s1
InChIKeySOTLBWHGNHPLIH-LLVKDONJSA-N
MW361.35 g/mol
LogP2.89
Rot. Bonds7

About (3S)-N-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)-4-(difluoromethoxy)-3-phenylbutanamide

(3S)-N-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)-4-(difluoromethoxy)-3-phenylbutanamide (PubChem CID 118649744) has the molecular formula C17H17F2N5O2 and a molecular weight of 361.35 g/mol. Its IUPAC name is (3S)-N-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)-4-(difluoromethoxy)-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)-4-(difluoromethoxy)-3-phenylbutanamide
PubChem CID118649744
Molecular FormulaC17H17F2N5O2
Molecular Weight361.35 g/mol
Exact Mass361.14
IUPAC Name(3S)-N-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)-4-(difluoromethoxy)-3-phenylbutanamide
SMILESNc1n[nH]c2cc(NC(=O)C[C@H](COC(F)F)c3ccccc3)ncc12
InChIInChI=1S/C17H17F2N5O2/c18-17(19)26-9-11(10-4-2-1-3-5-10)6-15(25)22-14-7-13-12(8-21-14)16(20)24-23-13/h1-5,7-8,11,17H,6,9H2,(H3,20,23,24)(H,21,22,25)/t11-/m1/s1
InChIKeySOTLBWHGNHPLIH-LLVKDONJSA-N
XLogP2.89
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-Fluorophenyl)-3-phenylacetylamino-4-(4-pyridyl)pyrazole
CID 15513074
1-[3-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 71555391
1-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)-3-[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]urea
CID 73504161
(R)-N-(6-(3-(1-phenylethyl)ureido)-1H-pyrazolo[4,3-c]pyridin-3-yl)acetamide
CID 73504793
(R)-N-(6-(3-(1-phenylethyl)ureido)-1H-pyrazolo[4,3-c]pyridin-3-yl)cyclopropanecarboxamide
CID 73505650
1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-[[(3R)-oxolan-3-yl]amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 73506066
1-[3-[[(3S,4S)-4-fluorooxolan-3-yl]amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 73506287
1-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea
CID 73506498
1-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea
CID 73507373
1-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]urea
CID 73507374
1-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea
CID 73507376
1-(7-fluoro-3-pyridin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)-3-[(1S)-2-methoxy-1-phenylethyl]urea
CID 89536108

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)-4-(difluoromethoxy)-3-phenylbutanamide?
The IUPAC name of (3S)-N-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)-4-(difluoromethoxy)-3-phenylbutanamide (CID 118649744) is (3S)-N-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)-4-(difluoromethoxy)-3-phenylbutanamide.
What is the SMILES notation for (3S)-N-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)-4-(difluoromethoxy)-3-phenylbutanamide?
The canonical SMILES for (3S)-N-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)-4-(difluoromethoxy)-3-phenylbutanamide is Nc1n[nH]c2cc(NC(=O)C[C@H](COC(F)F)c3ccccc3)ncc12.
What is the InChIKey of (3S)-N-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)-4-(difluoromethoxy)-3-phenylbutanamide?
The InChIKey is SOTLBWHGNHPLIH-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17F2N5O2/c18-17(19)26-9-11(10-4-2-1-3-5-10)6-15(25)22-14-7-13-12(8-21-14)16(20)24-23-13/h1-5,7-8,11,17H,6,9H2,(H3,20,23,24)(H,21,22,25)/t11-/m1/s1.
What are the key properties of (3S)-N-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)-4-(difluoromethoxy)-3-phenylbutanamide?
(3S)-N-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)-4-(difluoromethoxy)-3-phenylbutanamide has a molecular weight of 361.35 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)-4-(difluoromethoxy)-3-phenylbutanamide is sourced from PubChem (CID 118649744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).