tert-butyl N-[(3S)-1-[5-[1-(difluoromethyl)pyrazol-4-yl]-2-[[2-[2-fluoro-6-methoxy-4-(methylcarbamoyl)phenyl]pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-yl]carbamate

C32H36F3N9O4 — CID 172626775

IUPACtert-butyl N-[(3S)-1-[5-[1-(difluoromethyl)pyrazol-4-yl]-2-[[2-[2-fluoro-6-methoxy-4-(methylcarbamoyl)phenyl]pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-yl]carbamate
SMILESCNC(=O)c1cc(F)c(-c2nccc(Nc3cc(N4CCC[C@H](NC(=O)OC(C)(C)C)C4)c(-c4cnn(C(F)F)c4)cn3)n2)c(OC)c1
InChIInChI=1S/C32H36F3N9O4/c1-32(2,3)48-31(46)40-20-7-6-10-43(17-20)23-13-26(38-15-21(23)19-14-39-44(16-19)30(34)35)41-25-8-9-37-28(42-25)27-22(33)11-18(29(45)36-4)12-24(27)47-5/h8-9,11-16,20,30H,6-7,10,17H2,1-5H3,(H,36,45)(H,40,46)(H,37,38,41,42)/t20-/m0/s1
InChIKeyPIZKRVRWVKJETG-FQEVSTJZSA-N
MW667.69 g/mol
LogP5.54
Rot. Bonds9

About tert-butyl N-[(3S)-1-[5-[1-(difluoromethyl)pyrazol-4-yl]-2-[[2-[2-fluoro-6-methoxy-4-(methylcarbamoyl)phenyl]pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[5-[1-(difluoromethyl)pyrazol-4-yl]-2-[[2-[2-fluoro-6-methoxy-4-(methylcarbamoyl)phenyl]pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 172626775) has the molecular formula C32H36F3N9O4 and a molecular weight of 667.69 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[5-[1-(difluoromethyl)pyrazol-4-yl]-2-[[2-[2-fluoro-6-methoxy-4-(methylcarbamoyl)phenyl]pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[5-[1-(difluoromethyl)pyrazol-4-yl]-2-[[2-[2-fluoro-6-methoxy-4-(methylcarbamoyl)phenyl]pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-yl]carbamate
PubChem CID172626775
Molecular FormulaC32H36F3N9O4
Molecular Weight667.69 g/mol
Exact Mass667.28
IUPAC Nametert-butyl N-[(3S)-1-[5-[1-(difluoromethyl)pyrazol-4-yl]-2-[[2-[2-fluoro-6-methoxy-4-(methylcarbamoyl)phenyl]pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-yl]carbamate
SMILESCNC(=O)c1cc(F)c(-c2nccc(Nc3cc(N4CCC[C@H](NC(=O)OC(C)(C)C)C4)c(-c4cnn(C(F)F)c4)cn3)n2)c(OC)c1
InChIInChI=1S/C32H36F3N9O4/c1-32(2,3)48-31(46)40-20-7-6-10-43(17-20)23-13-26(38-15-21(23)19-14-39-44(16-19)30(34)35)41-25-8-9-37-28(42-25)27-22(33)11-18(29(45)36-4)12-24(27)47-5/h8-9,11-16,20,30H,6-7,10,17H2,1-5H3,(H,36,45)(H,40,46)(H,37,38,41,42)/t20-/m0/s1
InChIKeyPIZKRVRWVKJETG-FQEVSTJZSA-N
XLogP5.54
TPSA148.42 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.69
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(3S)-1-[5-[1-(difluoromethyl)pyrazol-4-yl]-2-[[2-[2-fluoro-6-methoxy-4-(methylcarbamoyl)phenyl]pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3S)-1-[2-[[5-cyano-6-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]amino]-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate
CID 172626558
[4-[4-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]amino]pyrimidin-2-yl]-3-fluoro-5-methoxyphenyl]methanol
CID 172626742
N-[4-[(3R,4R)-4-amino-3-methylpiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine
CID 172626565
N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2,4-difluoro-6-methoxyphenyl)pyrimidin-4-amine
CID 172626843
N-[5-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine
CID 172626509
2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]pyridine-3-carboxylic acid
CID 172626704
N-[4-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride
CID 172626401
N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(1-methoxy-2-methylpropan-2-yl)pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine
CID 172626302
2-[4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]ethanol;hydrochloride
CID 172626716
1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]piperidine-3-carboxamide
CID 172626286
6-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]amino]-2-(2-fluoro-6-methoxyphenyl)pyridine-3-carbonitrile;hydrochloride
CID 172626659
N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine
CID 172626724

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[5-[1-(difluoromethyl)pyrazol-4-yl]-2-[[2-[2-fluoro-6-methoxy-4-(methylcarbamoyl)phenyl]pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[5-[1-(difluoromethyl)pyrazol-4-yl]-2-[[2-[2-fluoro-6-methoxy-4-(methylcarbamoyl)phenyl]pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-yl]carbamate (CID 172626775) is tert-butyl N-[(3S)-1-[5-[1-(difluoromethyl)pyrazol-4-yl]-2-[[2-[2-fluoro-6-methoxy-4-(methylcarbamoyl)phenyl]pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[5-[1-(difluoromethyl)pyrazol-4-yl]-2-[[2-[2-fluoro-6-methoxy-4-(methylcarbamoyl)phenyl]pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[5-[1-(difluoromethyl)pyrazol-4-yl]-2-[[2-[2-fluoro-6-methoxy-4-(methylcarbamoyl)phenyl]pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-yl]carbamate is CNC(=O)c1cc(F)c(-c2nccc(Nc3cc(N4CCC[C@H](NC(=O)OC(C)(C)C)C4)c(-c4cnn(C(F)F)c4)cn3)n2)c(OC)c1.
What is the InChIKey of tert-butyl N-[(3S)-1-[5-[1-(difluoromethyl)pyrazol-4-yl]-2-[[2-[2-fluoro-6-methoxy-4-(methylcarbamoyl)phenyl]pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-yl]carbamate?
The InChIKey is PIZKRVRWVKJETG-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H36F3N9O4/c1-32(2,3)48-31(46)40-20-7-6-10-43(17-20)23-13-26(38-15-21(23)19-14-39-44(16-19)30(34)35)41-25-8-9-37-28(42-25)27-22(33)11-18(29(45)36-4)12-24(27)47-5/h8-9,11-16,20,30H,6-7,10,17H2,1-5H3,(H,36,45)(H,40,46)(H,37,38,41,42)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[5-[1-(difluoromethyl)pyrazol-4-yl]-2-[[2-[2-fluoro-6-methoxy-4-(methylcarbamoyl)phenyl]pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[5-[1-(difluoromethyl)pyrazol-4-yl]-2-[[2-[2-fluoro-6-methoxy-4-(methylcarbamoyl)phenyl]pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-yl]carbamate has a molecular weight of 667.69 g/mol, XLogP of 5.54, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[5-[1-(difluoromethyl)pyrazol-4-yl]-2-[[2-[2-fluoro-6-methoxy-4-(methylcarbamoyl)phenyl]pyrimidin-4-yl]amino]-4-pyridinyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 172626775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).