1-(cyclopropylmethyl)-5-methyl-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3-carbonitrile

C21H21F3N4 — CID 161178884

IUPAC1-(cyclopropylmethyl)-5-methyl-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3-carbonitrile
SMILESCc1ccc2c(c1)c(C#N)c(C1N=CC=CN1[C@@H](C)C(F)(F)F)n2CC1CC1
InChIInChI=1S/C21H21F3N4/c1-13-4-7-18-16(10-13)17(11-25)19(28(18)12-15-5-6-15)20-26-8-3-9-27(20)14(2)21(22,23)24/h3-4,7-10,14-15,20H,5-6,12H2,1-2H3/t14-,20?/m0/s1
InChIKeyUSEHYEJIMDUFDA-PVCZSOGJSA-N
MW386.42 g/mol
LogP5.08
Rot. Bonds4

About 1-(cyclopropylmethyl)-5-methyl-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3-carbonitrile

1-(cyclopropylmethyl)-5-methyl-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3-carbonitrile (PubChem CID 161178884) has the molecular formula C21H21F3N4 and a molecular weight of 386.42 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-5-methyl-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3-carbonitrile.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-5-methyl-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3-carbonitrile
PubChem CID161178884
Molecular FormulaC21H21F3N4
Molecular Weight386.42 g/mol
Exact Mass386.17
IUPAC Name1-(cyclopropylmethyl)-5-methyl-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3-carbonitrile
SMILESCc1ccc2c(c1)c(C#N)c(C1N=CC=CN1[C@@H](C)C(F)(F)F)n2CC1CC1
InChIInChI=1S/C21H21F3N4/c1-13-4-7-18-16(10-13)17(11-25)19(28(18)12-15-5-6-15)20-26-8-3-9-27(20)14(2)21(22,23)24/h3-4,7-10,14-15,20H,5-6,12H2,1-2H3/t14-,20?/m0/s1
InChIKeyUSEHYEJIMDUFDA-PVCZSOGJSA-N
XLogP5.08
TPSA44.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.42
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-5-methyl-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3-carbonitrile?
The IUPAC name of 1-(cyclopropylmethyl)-5-methyl-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3-carbonitrile (CID 161178884) is 1-(cyclopropylmethyl)-5-methyl-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3-carbonitrile.
What is the SMILES notation for 1-(cyclopropylmethyl)-5-methyl-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3-carbonitrile?
The canonical SMILES for 1-(cyclopropylmethyl)-5-methyl-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3-carbonitrile is Cc1ccc2c(c1)c(C#N)c(C1N=CC=CN1[C@@H](C)C(F)(F)F)n2CC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-5-methyl-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3-carbonitrile?
The InChIKey is USEHYEJIMDUFDA-PVCZSOGJSA-N. The full InChI is InChI=1S/C21H21F3N4/c1-13-4-7-18-16(10-13)17(11-25)19(28(18)12-15-5-6-15)20-26-8-3-9-27(20)14(2)21(22,23)24/h3-4,7-10,14-15,20H,5-6,12H2,1-2H3/t14-,20?/m0/s1.
What are the key properties of 1-(cyclopropylmethyl)-5-methyl-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3-carbonitrile?
1-(cyclopropylmethyl)-5-methyl-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3-carbonitrile has a molecular weight of 386.42 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-5-methyl-2-[1-[(2S)-1,1,1-trifluoropropan-2-yl]-2H-pyrimidin-2-yl]indole-3-carbonitrile is sourced from PubChem (CID 161178884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).