tert-butyl N-[(1S,2R)-2-[[5-cyano-6-[[1-(2,2-difluoroethyl)-3-methyl-1H-inden-5-yl]amino]-3-methyl-2-pyridinyl]amino]-1-cyclopropylpropyl]carbamate

C30H37F2N5O2 — CID 162570951

IUPACtert-butyl N-[(1S,2R)-2-[[5-cyano-6-[[1-(2,2-difluoroethyl)-3-methyl-1H-inden-5-yl]amino]-3-methyl-2-pyridinyl]amino]-1-cyclopropylpropyl]carbamate
SMILESCC1=CC(CC(F)F)c2ccc(Nc3nc(N[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C4CC4)c(C)cc3C#N)cc21
InChIInChI=1S/C30H37F2N5O2/c1-16-11-20(13-25(31)32)23-10-9-22(14-24(16)23)35-28-21(15-33)12-17(2)27(37-28)34-18(3)26(19-7-8-19)36-29(38)39-30(4,5)6/h9-12,14,18-20,25-26H,7-8,13H2,1-6H3,(H,36,38)(H2,34,35,37)/t18-,20?,26-/m1/s1
InChIKeyYBCDDVJIHGYOQP-MKBNCEHSSA-N
MW537.66 g/mol
LogP7.26
Rot. Bonds9

About tert-butyl N-[(1S,2R)-2-[[5-cyano-6-[[1-(2,2-difluoroethyl)-3-methyl-1H-inden-5-yl]amino]-3-methyl-2-pyridinyl]amino]-1-cyclopropylpropyl]carbamate

tert-butyl N-[(1S,2R)-2-[[5-cyano-6-[[1-(2,2-difluoroethyl)-3-methyl-1H-inden-5-yl]amino]-3-methyl-2-pyridinyl]amino]-1-cyclopropylpropyl]carbamate (PubChem CID 162570951) has the molecular formula C30H37F2N5O2 and a molecular weight of 537.66 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-[[5-cyano-6-[[1-(2,2-difluoroethyl)-3-methyl-1H-inden-5-yl]amino]-3-methyl-2-pyridinyl]amino]-1-cyclopropylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-[[5-cyano-6-[[1-(2,2-difluoroethyl)-3-methyl-1H-inden-5-yl]amino]-3-methyl-2-pyridinyl]amino]-1-cyclopropylpropyl]carbamate
PubChem CID162570951
Molecular FormulaC30H37F2N5O2
Molecular Weight537.66 g/mol
Exact Mass537.29
IUPAC Nametert-butyl N-[(1S,2R)-2-[[5-cyano-6-[[1-(2,2-difluoroethyl)-3-methyl-1H-inden-5-yl]amino]-3-methyl-2-pyridinyl]amino]-1-cyclopropylpropyl]carbamate
SMILESCC1=CC(CC(F)F)c2ccc(Nc3nc(N[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C4CC4)c(C)cc3C#N)cc21
InChIInChI=1S/C30H37F2N5O2/c1-16-11-20(13-25(31)32)23-10-9-22(14-24(16)23)35-28-21(15-33)12-17(2)27(37-28)34-18(3)26(19-7-8-19)36-29(38)39-30(4,5)6/h9-12,14,18-20,25-26H,7-8,13H2,1-6H3,(H,36,38)(H2,34,35,37)/t18-,20?,26-/m1/s1
InChIKeyYBCDDVJIHGYOQP-MKBNCEHSSA-N
XLogP7.26
TPSA99.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(1S,2R)-2-[[5-cyano-6-[[1-(2,2-difluoroethyl)-3-methyl-1H-inden-5-yl]amino]-3-methyl-2-pyridinyl]amino]-1-cyclopropylpropyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S,3R)-3-[[5-cyano-6-[(1-ethylindazol-6-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-methylhexan-2-yl]carbamate
CID 71617708
tert-butyl N-[(2S)-3-[(5-cyano-3-fluoro-6-methyl-2-pyridinyl)amino]butan-2-yl]carbamate
CID 134187435
tert-butyl N-[(1S)-1-[(6R)-2-cyano-9-methyl-3-[[6-methyl-5-(triazol-2-yl)-3-pyridinyl]amino]-5,6-dihydrobenzo[c][1,8]naphthyridin-6-yl]ethyl]carbamate
CID 134187779
tert-butyl N-[(1S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-hydroxypropyl]carbamate
CID 152815387
tert-butyl N-[(1S,2S)-1-cyclopropyl-2-hydroxy-2-(methoxymethylamino)ethyl]carbamate
CID 170943611
tert-butyl N-[(1R)-3-chloro-1-cyclopropyl-2-hydroxypropyl]carbamate
CID 118216477
tert-butyl N-[2-(3-bromo-4-cyanoanilino)ethyl]carbamate
CID 107280374
tert-butyl N-[1-cyano-1-(3-methylanilino)propan-2-yl]carbamate
CID 102730592
tert-butyl N-[(1R)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 140565325
tert-butyl N-[1-(3-bromoanilino)-1-cyanopropan-2-yl]carbamate
CID 102730601
tert-butyl N-[(1S)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 71040803
tert-butyl N-[(2S)-1-[(5-cyano-3-fluoro-6-methyl-2-pyridinyl)amino]-1-cyclopropylidenepropan-2-yl]carbamate
CID 163884767

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-[[5-cyano-6-[[1-(2,2-difluoroethyl)-3-methyl-1H-inden-5-yl]amino]-3-methyl-2-pyridinyl]amino]-1-cyclopropylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-2-[[5-cyano-6-[[1-(2,2-difluoroethyl)-3-methyl-1H-inden-5-yl]amino]-3-methyl-2-pyridinyl]amino]-1-cyclopropylpropyl]carbamate (CID 162570951) is tert-butyl N-[(1S,2R)-2-[[5-cyano-6-[[1-(2,2-difluoroethyl)-3-methyl-1H-inden-5-yl]amino]-3-methyl-2-pyridinyl]amino]-1-cyclopropylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-[[5-cyano-6-[[1-(2,2-difluoroethyl)-3-methyl-1H-inden-5-yl]amino]-3-methyl-2-pyridinyl]amino]-1-cyclopropylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-[[5-cyano-6-[[1-(2,2-difluoroethyl)-3-methyl-1H-inden-5-yl]amino]-3-methyl-2-pyridinyl]amino]-1-cyclopropylpropyl]carbamate is CC1=CC(CC(F)F)c2ccc(Nc3nc(N[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C4CC4)c(C)cc3C#N)cc21.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-[[5-cyano-6-[[1-(2,2-difluoroethyl)-3-methyl-1H-inden-5-yl]amino]-3-methyl-2-pyridinyl]amino]-1-cyclopropylpropyl]carbamate?
The InChIKey is YBCDDVJIHGYOQP-MKBNCEHSSA-N. The full InChI is InChI=1S/C30H37F2N5O2/c1-16-11-20(13-25(31)32)23-10-9-22(14-24(16)23)35-28-21(15-33)12-17(2)27(37-28)34-18(3)26(19-7-8-19)36-29(38)39-30(4,5)6/h9-12,14,18-20,25-26H,7-8,13H2,1-6H3,(H,36,38)(H2,34,35,37)/t18-,20?,26-/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-[[5-cyano-6-[[1-(2,2-difluoroethyl)-3-methyl-1H-inden-5-yl]amino]-3-methyl-2-pyridinyl]amino]-1-cyclopropylpropyl]carbamate?
tert-butyl N-[(1S,2R)-2-[[5-cyano-6-[[1-(2,2-difluoroethyl)-3-methyl-1H-inden-5-yl]amino]-3-methyl-2-pyridinyl]amino]-1-cyclopropylpropyl]carbamate has a molecular weight of 537.66 g/mol, XLogP of 7.26, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-[[5-cyano-6-[[1-(2,2-difluoroethyl)-3-methyl-1H-inden-5-yl]amino]-3-methyl-2-pyridinyl]amino]-1-cyclopropylpropyl]carbamate is sourced from PubChem (CID 162570951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).