N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S)-1-[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine

C30H28ClF8N9 — CID 59614409

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S)-1-[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCn1cc(-c2cnc(N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H]3CCN(c4nc(N5CCC(F)(F)CC5)ncc4Cl)C3)nc2)cn1
InChIInChI=1S/C30H28ClF8N9/c1-45-16-20(13-43-45)19-11-40-26(41-12-19)48(15-18-8-21(29(34,35)36)10-22(9-18)30(37,38)39)23-2-5-47(17-23)25-24(31)14-42-27(44-25)46-6-3-28(32,33)4-7-46/h8-14,16,23H,2-7,15,17H2,1H3/t23-/m0/s1
InChIKeyBTELYYYIAWENNT-QHCPKHFHSA-N
MW702.05 g/mol
LogP6.88
Rot. Bonds7

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S)-1-[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S)-1-[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 59614409) has the molecular formula C30H28ClF8N9 and a molecular weight of 702.05 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S)-1-[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S)-1-[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID59614409
Molecular FormulaC30H28ClF8N9
Molecular Weight702.05 g/mol
Exact Mass701.20
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S)-1-[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCn1cc(-c2cnc(N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H]3CCN(c4nc(N5CCC(F)(F)CC5)ncc4Cl)C3)nc2)cn1
InChIInChI=1S/C30H28ClF8N9/c1-45-16-20(13-43-45)19-11-40-26(41-12-19)48(15-18-8-21(29(34,35)36)10-22(9-18)30(37,38)39)23-2-5-47(17-23)25-24(31)14-42-27(44-25)46-6-3-28(32,33)4-7-46/h8-14,16,23H,2-7,15,17H2,1H3/t23-/m0/s1
InChIKeyBTELYYYIAWENNT-QHCPKHFHSA-N
XLogP6.88
TPSA79.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.05
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S)-1-[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S)-1-[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 59614409) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S)-1-[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S)-1-[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S)-1-[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine is Cn1cc(-c2cnc(N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H]3CCN(c4nc(N5CCC(F)(F)CC5)ncc4Cl)C3)nc2)cn1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S)-1-[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is BTELYYYIAWENNT-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H28ClF8N9/c1-45-16-20(13-43-45)19-11-40-26(41-12-19)48(15-18-8-21(29(34,35)36)10-22(9-18)30(37,38)39)23-2-5-47(17-23)25-24(31)14-42-27(44-25)46-6-3-28(32,33)4-7-46/h8-14,16,23H,2-7,15,17H2,1H3/t23-/m0/s1.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S)-1-[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S)-1-[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 702.05 g/mol, XLogP of 6.88, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S)-1-[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 59614409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).