benzyl (2S)-2-carbamoyl-4-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]piperidine-1-carboxylate

C30H31FN6O4 — CID 91056953

IUPACbenzyl (2S)-2-carbamoyl-4-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]piperidine-1-carboxylate
SMILESCCC(NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)C1CCN(C(=O)OCc2ccccc2)[C@H](C(N)=O)C1
InChIInChI=1S/C30H31FN6O4/c1-2-25(20-12-13-36(26(14-20)28(32)38)30(40)41-18-19-6-4-3-5-7-19)35-29(39)24-15-33-17-27-23(24)16-34-37(27)22-10-8-21(31)9-11-22/h3-11,15-17,20,25-26H,2,12-14,18H2,1H3,(H2,32,38)(H,35,39)/t20?,25?,26-/m0/s1
InChIKeyPWXHVJCQQGTSAM-GMLZKYASSA-N
MW558.61 g/mol
LogP3.97
Rot. Bonds8

About benzyl (2S)-2-carbamoyl-4-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]piperidine-1-carboxylate

benzyl (2S)-2-carbamoyl-4-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]piperidine-1-carboxylate (PubChem CID 91056953) has the molecular formula C30H31FN6O4 and a molecular weight of 558.61 g/mol. Its IUPAC name is benzyl (2S)-2-carbamoyl-4-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-carbamoyl-4-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]piperidine-1-carboxylate
PubChem CID91056953
Molecular FormulaC30H31FN6O4
Molecular Weight558.61 g/mol
Exact Mass558.24
IUPAC Namebenzyl (2S)-2-carbamoyl-4-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]piperidine-1-carboxylate
SMILESCCC(NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)C1CCN(C(=O)OCc2ccccc2)[C@H](C(N)=O)C1
InChIInChI=1S/C30H31FN6O4/c1-2-25(20-12-13-36(26(14-20)28(32)38)30(40)41-18-19-6-4-3-5-7-19)35-29(39)24-15-33-17-27-23(24)16-34-37(27)22-10-8-21(31)9-11-22/h3-11,15-17,20,25-26H,2,12-14,18H2,1H3,(H2,32,38)(H,35,39)/t20?,25?,26-/m0/s1
InChIKeyPWXHVJCQQGTSAM-GMLZKYASSA-N
XLogP3.97
TPSA132.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate
CID 15958783
Methyl 6-({[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}carbonyl)nicotinate
CID 24792048
US10889564, Example 9
CID 24794002
(R)-4-(1-(2-amino-2-oxoacetyl)-3,3-dimethylpiperidin-4-ylamino)-6-(6-methoxypyridin-3-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 68291415
N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide
CID 91937610
US10435396, Example 55
CID 137377404
3-[[Cyclohexylcarbamoyl-(1,3-dimethyl-1H-pyrazol-4-yl)-methyl]-(pyrazine-2-carbonyl)-amino]-benzoic acid methyl ester
CID 3185081
4-[[Cyclohexylcarbamoyl-(1,3-dimethyl-1H-pyrazol-4-yl)-methyl]-(pyrazine-2-carbonyl)-amino]-benzoic acid ethyl ester
CID 3185082
methyl 6-({[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}carbonyl)nicotinate
CID 24790581
benzyl 5-oxo-6-[(3-pyridin-4-yl-1H-indazole-5-carbonyl)amino]-1,4-diazepane-1-carboxylate
CID 89509189
ethyl (3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]piperidine-1-carboxylate
CID 91937355
US9951086, Example 264
CID 122637015

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-carbamoyl-4-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]piperidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-carbamoyl-4-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]piperidine-1-carboxylate (CID 91056953) is benzyl (2S)-2-carbamoyl-4-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-carbamoyl-4-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-carbamoyl-4-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]piperidine-1-carboxylate is CCC(NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)C1CCN(C(=O)OCc2ccccc2)[C@H](C(N)=O)C1.
What is the InChIKey of benzyl (2S)-2-carbamoyl-4-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]piperidine-1-carboxylate?
The InChIKey is PWXHVJCQQGTSAM-GMLZKYASSA-N. The full InChI is InChI=1S/C30H31FN6O4/c1-2-25(20-12-13-36(26(14-20)28(32)38)30(40)41-18-19-6-4-3-5-7-19)35-29(39)24-15-33-17-27-23(24)16-34-37(27)22-10-8-21(31)9-11-22/h3-11,15-17,20,25-26H,2,12-14,18H2,1H3,(H2,32,38)(H,35,39)/t20?,25?,26-/m0/s1.
What are the key properties of benzyl (2S)-2-carbamoyl-4-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]piperidine-1-carboxylate?
benzyl (2S)-2-carbamoyl-4-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]piperidine-1-carboxylate has a molecular weight of 558.61 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-carbamoyl-4-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 91056953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).