(3S)-N-[4-(6,7-dichloro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]azepan-3-amine

C19H18Cl2F3N5 — CID 175858881

IUPAC(3S)-N-[4-(6,7-dichloro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]azepan-3-amine
SMILESFC(F)(F)c1cnc(N[C@H]2CCCCNC2)nc1-c1c[nH]c2c(Cl)c(Cl)ccc12
InChIInChI=1S/C19H18Cl2F3N5/c20-14-5-4-11-12(8-26-17(11)15(14)21)16-13(19(22,23)24)9-27-18(29-16)28-10-3-1-2-6-25-7-10/h4-5,8-10,25-26H,1-3,6-7H2,(H,27,28,29)/t10-/m0/s1
InChIKeyNKVYZYDGYONZIT-JTQLQIEISA-N
MW444.29 g/mol
LogP5.50
Rot. Bonds3

About (3S)-N-[4-(6,7-dichloro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]azepan-3-amine

(3S)-N-[4-(6,7-dichloro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]azepan-3-amine (PubChem CID 175858881) has the molecular formula C19H18Cl2F3N5 and a molecular weight of 444.29 g/mol. Its IUPAC name is (3S)-N-[4-(6,7-dichloro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]azepan-3-amine.

Molecular Properties

Compound Name(3S)-N-[4-(6,7-dichloro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]azepan-3-amine
PubChem CID175858881
Molecular FormulaC19H18Cl2F3N5
Molecular Weight444.29 g/mol
Exact Mass443.09
IUPAC Name(3S)-N-[4-(6,7-dichloro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]azepan-3-amine
SMILESFC(F)(F)c1cnc(N[C@H]2CCCCNC2)nc1-c1c[nH]c2c(Cl)c(Cl)ccc12
InChIInChI=1S/C19H18Cl2F3N5/c20-14-5-4-11-12(8-26-17(11)15(14)21)16-13(19(22,23)24)9-27-18(29-16)28-10-3-1-2-6-25-7-10/h4-5,8-10,25-26H,1-3,6-7H2,(H,27,28,29)/t10-/m0/s1
InChIKeyNKVYZYDGYONZIT-JTQLQIEISA-N
XLogP5.50
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.29
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]azepin-8-one
CID 171102504
4-(6-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidin-2-amine
CID 175604518
4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 142751836
methyl N-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate
CID 169428875
4-[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 163408917
N,N-dimethyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-7-sulfonamide
CID 162667554
N-[(3S)-piperidin-3-yl]-4-(6-pyrrolidin-1-yl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 145444159
4-[6-(2,3-dihydrofuran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 167141993
3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-6-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-one
CID 176883118
3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-6-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 171102426
4-[6-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidin-2-amine
CID 167142615

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(6,7-dichloro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]azepan-3-amine?
The IUPAC name of (3S)-N-[4-(6,7-dichloro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]azepan-3-amine (CID 175858881) is (3S)-N-[4-(6,7-dichloro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]azepan-3-amine.
What is the SMILES notation for (3S)-N-[4-(6,7-dichloro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]azepan-3-amine?
The canonical SMILES for (3S)-N-[4-(6,7-dichloro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]azepan-3-amine is FC(F)(F)c1cnc(N[C@H]2CCCCNC2)nc1-c1c[nH]c2c(Cl)c(Cl)ccc12.
What is the InChIKey of (3S)-N-[4-(6,7-dichloro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]azepan-3-amine?
The InChIKey is NKVYZYDGYONZIT-JTQLQIEISA-N. The full InChI is InChI=1S/C19H18Cl2F3N5/c20-14-5-4-11-12(8-26-17(11)15(14)21)16-13(19(22,23)24)9-27-18(29-16)28-10-3-1-2-6-25-7-10/h4-5,8-10,25-26H,1-3,6-7H2,(H,27,28,29)/t10-/m0/s1.
What are the key properties of (3S)-N-[4-(6,7-dichloro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]azepan-3-amine?
(3S)-N-[4-(6,7-dichloro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]azepan-3-amine has a molecular weight of 444.29 g/mol, XLogP of 5.50, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(6,7-dichloro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]azepan-3-amine is sourced from PubChem (CID 175858881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).