3-amino-N-(2,3-dihydroxypropyl)-6-[4-[[[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-pyridinyl]amino]methyl]phenyl]pyrazine-2-carboxamide

C29H30FN7O4 — CID 122695253

IUPAC3-amino-N-(2,3-dihydroxypropyl)-6-[4-[[[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-pyridinyl]amino]methyl]phenyl]pyrazine-2-carboxamide
SMILESC[C@H](NC(=O)c1cccnc1NCc1ccc(-c2cnc(N)c(C(=O)NCC(O)CO)n2)cc1)c1ccc(F)cc1
InChIInChI=1S/C29H30FN7O4/c1-17(19-8-10-21(30)11-9-19)36-28(40)23-3-2-12-32-27(23)34-13-18-4-6-20(7-5-18)24-15-33-26(31)25(37-24)29(41)35-14-22(39)16-38/h2-12,15,17,22,38-39H,13-14,16H2,1H3,(H2,31,33)(H,32,34)(H,35,41)(H,36,40)/t17-,22?/m0/s1
InChIKeySCQSZGREPBDYAV-LBOXEOMUSA-N
MW559.60 g/mol
LogP2.45
Rot. Bonds11

About 3-amino-N-(2,3-dihydroxypropyl)-6-[4-[[[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-pyridinyl]amino]methyl]phenyl]pyrazine-2-carboxamide

3-amino-N-(2,3-dihydroxypropyl)-6-[4-[[[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-pyridinyl]amino]methyl]phenyl]pyrazine-2-carboxamide (PubChem CID 122695253) has the molecular formula C29H30FN7O4 and a molecular weight of 559.60 g/mol. Its IUPAC name is 3-amino-N-(2,3-dihydroxypropyl)-6-[4-[[[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-pyridinyl]amino]methyl]phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(2,3-dihydroxypropyl)-6-[4-[[[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-pyridinyl]amino]methyl]phenyl]pyrazine-2-carboxamide
PubChem CID122695253
Molecular FormulaC29H30FN7O4
Molecular Weight559.60 g/mol
Exact Mass559.23
IUPAC Name3-amino-N-(2,3-dihydroxypropyl)-6-[4-[[[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-pyridinyl]amino]methyl]phenyl]pyrazine-2-carboxamide
SMILESC[C@H](NC(=O)c1cccnc1NCc1ccc(-c2cnc(N)c(C(=O)NCC(O)CO)n2)cc1)c1ccc(F)cc1
InChIInChI=1S/C29H30FN7O4/c1-17(19-8-10-21(30)11-9-19)36-28(40)23-3-2-12-32-27(23)34-13-18-4-6-20(7-5-18)24-15-33-26(31)25(37-24)29(41)35-14-22(39)16-38/h2-12,15,17,22,38-39H,13-14,16H2,1H3,(H2,31,33)(H,32,34)(H,35,41)(H,36,40)/t17-,22?/m0/s1
InChIKeySCQSZGREPBDYAV-LBOXEOMUSA-N
XLogP2.45
TPSA175.38 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.60
LogP ≤ 52.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

N-[1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide
CID 77457096
2-amino-N-[(1R)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 94338730
2-[[5-(2-amino-1,3-benzothiazol-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 88852211
2-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-iodopyridine-3-carboxamide
CID 67086567
2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 67086251
3-amino-6-[[3-[1-(4-fluorophenyl)ethylcarbamoyl]phenyl]methyl]pyrazine-2-carboxamide
CID 91237132
2-(dimethylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 38915865
2-amino-N-[1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide
CID 63008606
5-cyano-2-[[4-[5-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]methylamino]-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 77223682
6-cyano-N-[1-(4-fluorophenyl)ethyl]-3-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyrazine-2-carboxamide
CID 77458574
N-(2,3-dihydroxypropyl)-2-methylsulfanylpyridine-3-carboxamide
CID 66175806
2-[[(1R)-1-[4-(7-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]ethyl]amino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 163517347

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2,3-dihydroxypropyl)-6-[4-[[[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-pyridinyl]amino]methyl]phenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-(2,3-dihydroxypropyl)-6-[4-[[[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-pyridinyl]amino]methyl]phenyl]pyrazine-2-carboxamide (CID 122695253) is 3-amino-N-(2,3-dihydroxypropyl)-6-[4-[[[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-pyridinyl]amino]methyl]phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-(2,3-dihydroxypropyl)-6-[4-[[[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-pyridinyl]amino]methyl]phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-(2,3-dihydroxypropyl)-6-[4-[[[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-pyridinyl]amino]methyl]phenyl]pyrazine-2-carboxamide is C[C@H](NC(=O)c1cccnc1NCc1ccc(-c2cnc(N)c(C(=O)NCC(O)CO)n2)cc1)c1ccc(F)cc1.
What is the InChIKey of 3-amino-N-(2,3-dihydroxypropyl)-6-[4-[[[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-pyridinyl]amino]methyl]phenyl]pyrazine-2-carboxamide?
The InChIKey is SCQSZGREPBDYAV-LBOXEOMUSA-N. The full InChI is InChI=1S/C29H30FN7O4/c1-17(19-8-10-21(30)11-9-19)36-28(40)23-3-2-12-32-27(23)34-13-18-4-6-20(7-5-18)24-15-33-26(31)25(37-24)29(41)35-14-22(39)16-38/h2-12,15,17,22,38-39H,13-14,16H2,1H3,(H2,31,33)(H,32,34)(H,35,41)(H,36,40)/t17-,22?/m0/s1.
What are the key properties of 3-amino-N-(2,3-dihydroxypropyl)-6-[4-[[[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-pyridinyl]amino]methyl]phenyl]pyrazine-2-carboxamide?
3-amino-N-(2,3-dihydroxypropyl)-6-[4-[[[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-pyridinyl]amino]methyl]phenyl]pyrazine-2-carboxamide has a molecular weight of 559.60 g/mol, XLogP of 2.45, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2,3-dihydroxypropyl)-6-[4-[[[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-pyridinyl]amino]methyl]phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 122695253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).