3-[2-[[(1S,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-chloro-1H-indole-6-carbonitrile

C19H16ClF3N6 — CID 166929428

IUPAC3-[2-[[(1S,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-chloro-1H-indole-6-carbonitrile
SMILESN#Cc1ccc2c(-c3nc(N[C@H]4CCC[C@@H]4N)ncc3C(F)(F)F)c[nH]c2c1Cl
InChIInChI=1S/C19H16ClF3N6/c20-15-9(6-24)4-5-10-11(7-26-17(10)15)16-12(19(21,22)23)8-27-18(29-16)28-14-3-1-2-13(14)25/h4-5,7-8,13-14,26H,1-3,25H2,(H,27,28,29)/t13-,14-/m0/s1
InChIKeyWXTILTREJHKASM-KBPBESRZSA-N
MW420.83 g/mol
LogP4.46
Rot. Bonds3

About 3-[2-[[(1S,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-chloro-1H-indole-6-carbonitrile

3-[2-[[(1S,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-chloro-1H-indole-6-carbonitrile (PubChem CID 166929428) has the molecular formula C19H16ClF3N6 and a molecular weight of 420.83 g/mol. Its IUPAC name is 3-[2-[[(1S,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-chloro-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name3-[2-[[(1S,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-chloro-1H-indole-6-carbonitrile
PubChem CID166929428
Molecular FormulaC19H16ClF3N6
Molecular Weight420.83 g/mol
Exact Mass420.11
IUPAC Name3-[2-[[(1S,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-chloro-1H-indole-6-carbonitrile
SMILESN#Cc1ccc2c(-c3nc(N[C@H]4CCC[C@@H]4N)ncc3C(F)(F)F)c[nH]c2c1Cl
InChIInChI=1S/C19H16ClF3N6/c20-15-9(6-24)4-5-10-11(7-26-17(10)15)16-12(19(21,22)23)8-27-18(29-16)28-14-3-1-2-13(14)25/h4-5,7-8,13-14,26H,1-3,25H2,(H,27,28,29)/t13-,14-/m0/s1
InChIKeyWXTILTREJHKASM-KBPBESRZSA-N
XLogP4.46
TPSA103.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.83
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[4-(6,7-dichloro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]azepan-3-amine
CID 175858881
3-[2-[[(1S,2S)-2-amino-4-methylcyclohex-3-en-1-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
CID 142624293
3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-7-carbonitrile
CID 175858861
7-[[4-(6-cyano-7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 170316692
trans-(1S,3S)-1-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]cyclohexane-1,3-diamine
CID 172805674
7-dimethylphosphoryl-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
CID 164544654
4-[[(1S,2S)-2-aminocyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
CID 93453587
3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]azepin-8-one
CID 171102504
4-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170710859
3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
CID 142751806
(3R,4S)-4-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-ol
CID 167145218
4-(6,7-difluoro-1H-indol-3-yl)-N-[(3S,5R)-5-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 175858857

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-chloro-1H-indole-6-carbonitrile?
The IUPAC name of 3-[2-[[(1S,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-chloro-1H-indole-6-carbonitrile (CID 166929428) is 3-[2-[[(1S,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-chloro-1H-indole-6-carbonitrile.
What is the SMILES notation for 3-[2-[[(1S,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-chloro-1H-indole-6-carbonitrile?
The canonical SMILES for 3-[2-[[(1S,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-chloro-1H-indole-6-carbonitrile is N#Cc1ccc2c(-c3nc(N[C@H]4CCC[C@@H]4N)ncc3C(F)(F)F)c[nH]c2c1Cl.
What is the InChIKey of 3-[2-[[(1S,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-chloro-1H-indole-6-carbonitrile?
The InChIKey is WXTILTREJHKASM-KBPBESRZSA-N. The full InChI is InChI=1S/C19H16ClF3N6/c20-15-9(6-24)4-5-10-11(7-26-17(10)15)16-12(19(21,22)23)8-27-18(29-16)28-14-3-1-2-13(14)25/h4-5,7-8,13-14,26H,1-3,25H2,(H,27,28,29)/t13-,14-/m0/s1.
What are the key properties of 3-[2-[[(1S,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-chloro-1H-indole-6-carbonitrile?
3-[2-[[(1S,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-chloro-1H-indole-6-carbonitrile has a molecular weight of 420.83 g/mol, XLogP of 4.46, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-chloro-1H-indole-6-carbonitrile is sourced from PubChem (CID 166929428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).