tert-butyl N-[(2S,3R)-3-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]pentan-2-yl]carbamate

C24H30FN9O2 — CID 71616079

IUPACtert-butyl N-[(2S,3R)-3-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]pentan-2-yl]carbamate
SMILESCC[C@@H](Nc1nc(Nc2cnc(C)c(-n3nccn3)c2)c(C#N)cc1F)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H30FN9O2/c1-7-19(14(2)30-23(35)36-24(4,5)6)32-22-18(25)10-16(12-26)21(33-22)31-17-11-20(15(3)27-13-17)34-28-8-9-29-34/h8-11,13-14,19H,7H2,1-6H3,(H,30,35)(H2,31,32,33)/t14-,19+/m0/s1
InChIKeyWFHCPOPIGRIEDA-IFXJQAMLSA-N
MW495.56 g/mol
LogP4.22
Rot. Bonds8

About tert-butyl N-[(2S,3R)-3-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]pentan-2-yl]carbamate

tert-butyl N-[(2S,3R)-3-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]pentan-2-yl]carbamate (PubChem CID 71616079) has the molecular formula C24H30FN9O2 and a molecular weight of 495.56 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]pentan-2-yl]carbamate
PubChem CID71616079
Molecular FormulaC24H30FN9O2
Molecular Weight495.56 g/mol
Exact Mass495.25
IUPAC Nametert-butyl N-[(2S,3R)-3-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]pentan-2-yl]carbamate
SMILESCC[C@@H](Nc1nc(Nc2cnc(C)c(-n3nccn3)c2)c(C#N)cc1F)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H30FN9O2/c1-7-19(14(2)30-23(35)36-24(4,5)6)32-22-18(25)10-16(12-26)21(33-22)31-17-11-20(15(3)27-13-17)34-28-8-9-29-34/h8-11,13-14,19H,7H2,1-6H3,(H,30,35)(H2,31,32,33)/t14-,19+/m0/s1
InChIKeyWFHCPOPIGRIEDA-IFXJQAMLSA-N
XLogP4.22
TPSA142.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(2S,3R)-3-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]pentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]pentan-2-yl]carbamate (CID 71616079) is tert-butyl N-[(2S,3R)-3-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]pentan-2-yl]carbamate is CC[C@@H](Nc1nc(Nc2cnc(C)c(-n3nccn3)c2)c(C#N)cc1F)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]pentan-2-yl]carbamate?
The InChIKey is WFHCPOPIGRIEDA-IFXJQAMLSA-N. The full InChI is InChI=1S/C24H30FN9O2/c1-7-19(14(2)30-23(35)36-24(4,5)6)32-22-18(25)10-16(12-26)21(33-22)31-17-11-20(15(3)27-13-17)34-28-8-9-29-34/h8-11,13-14,19H,7H2,1-6H3,(H,30,35)(H2,31,32,33)/t14-,19+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]pentan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-3-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]pentan-2-yl]carbamate has a molecular weight of 495.56 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-3-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 71616079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).