N-[(3S)-piperidin-3-yl]-4-(6-pyrrolidin-1-yl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C22H25F3N6 — CID 145444159

IUPACN-[(3S)-piperidin-3-yl]-4-(6-pyrrolidin-1-yl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(N3CCCC3)ccc12
InChIInChI=1S/C22H25F3N6/c23-22(24,25)18-13-28-21(29-14-4-3-7-26-11-14)30-20(18)17-12-27-19-10-15(5-6-16(17)19)31-8-1-2-9-31/h5-6,10,12-14,26-27H,1-4,7-9,11H2,(H,28,29,30)/t14-/m0/s1
InChIKeyWVOMSZCXYDTSHK-AWEZNQCLSA-N
MW430.48 g/mol
LogP4.41
Rot. Bonds4

About N-[(3S)-piperidin-3-yl]-4-(6-pyrrolidin-1-yl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine

N-[(3S)-piperidin-3-yl]-4-(6-pyrrolidin-1-yl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 145444159) has the molecular formula C22H25F3N6 and a molecular weight of 430.48 g/mol. Its IUPAC name is N-[(3S)-piperidin-3-yl]-4-(6-pyrrolidin-1-yl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3S)-piperidin-3-yl]-4-(6-pyrrolidin-1-yl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID145444159
Molecular FormulaC22H25F3N6
Molecular Weight430.48 g/mol
Exact Mass430.21
IUPAC NameN-[(3S)-piperidin-3-yl]-4-(6-pyrrolidin-1-yl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(N3CCCC3)ccc12
InChIInChI=1S/C22H25F3N6/c23-22(24,25)18-13-28-21(29-14-4-3-7-26-11-14)30-20(18)17-12-27-19-10-15(5-6-16(17)19)31-8-1-2-9-31/h5-6,10,12-14,26-27H,1-4,7-9,11H2,(H,28,29,30)/t14-/m0/s1
InChIKeyWVOMSZCXYDTSHK-AWEZNQCLSA-N
XLogP4.41
TPSA68.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-piperidin-3-yl]-4-(6-pyrrolidin-1-yl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(3S)-piperidin-3-yl]-4-(6-pyrrolidin-1-yl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 145444159) is N-[(3S)-piperidin-3-yl]-4-(6-pyrrolidin-1-yl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(3S)-piperidin-3-yl]-4-(6-pyrrolidin-1-yl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(3S)-piperidin-3-yl]-4-(6-pyrrolidin-1-yl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(N3CCCC3)ccc12.
What is the InChIKey of N-[(3S)-piperidin-3-yl]-4-(6-pyrrolidin-1-yl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is WVOMSZCXYDTSHK-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25F3N6/c23-22(24,25)18-13-28-21(29-14-4-3-7-26-11-14)30-20(18)17-12-27-19-10-15(5-6-16(17)19)31-8-1-2-9-31/h5-6,10,12-14,26-27H,1-4,7-9,11H2,(H,28,29,30)/t14-/m0/s1.
What are the key properties of N-[(3S)-piperidin-3-yl]-4-(6-pyrrolidin-1-yl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[(3S)-piperidin-3-yl]-4-(6-pyrrolidin-1-yl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 430.48 g/mol, XLogP of 4.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-piperidin-3-yl]-4-(6-pyrrolidin-1-yl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 145444159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).