cis-(1R,2S)-4,4-difluoro-2-N-[8-[6-(trifluoromethyl)-1H-indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine

C22H19F5N6 — CID 90037328

About cis-(1R,2S)-4,4-difluoro-2-N-[8-[6-(trifluoromethyl)-1H-indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine

cis-(1R,2S)-4,4-difluoro-2-N-[8-[6-(trifluoromethyl)-1H-indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine (PubChem CID 90037328) has the molecular formula C22H19F5N6 and a molecular weight of 462.43 g/mol. Its IUPAC name is cis-(1R,2S)-4,4-difluoro-2-N-[8-[6-(trifluoromethyl)-1H-indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine.

Molecular Properties

• Compound Name: cis-(1R,2S)-4,4-difluoro-2-N-[8-[6-(trifluoromethyl)-1H-indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine
• PubChem CID: 90037328
• Molecular Formula: C22H19F5N6
• Molecular Weight: 462.43 g/mol
• Exact Mass: 462.16
• IUPAC Name: cis-(1R,2S)-4,4-difluoro-2-N-[8-[6-(trifluoromethyl)-1H-indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine
• SMILES: N[C@@H]1CCC(F)(F)C[C@@H]1Nc1ncc2cncc(-c3c[nH]c4cc(C(F)(F)F)ccc34)c2n1
• InChI: InChI=1S/C22H19F5N6/c23-21(24)4-3-16(28)18(6-21)32-20-31-8-11-7-29-9-15(19(11)33-20)14-10-30-17-5-12(22(25,26)27)1-2-13(14)17/h1-2,5,7-10,16,18,30H,3-4,6,28H2,(H,31,32,33)/t16-,18+/m1/s1
• InChIKey: QZIJYLGBGCJNOV-AEFFLSMTSA-N
• XLogP: 5.12
• TPSA: 92.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.43
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-4,4-difluoro-2-N-[8-[6-(trifluoromethyl)-1H-indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine?

The IUPAC name of cis-(1R,2S)-4,4-difluoro-2-N-[8-[6-(trifluoromethyl)-1H-indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine (CID 90037328) is cis-(1R,2S)-4,4-difluoro-2-N-[8-[6-(trifluoromethyl)-1H-indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine.

What is the SMILES notation for cis-(1R,2S)-4,4-difluoro-2-N-[8-[6-(trifluoromethyl)-1H-indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine?

The canonical SMILES for cis-(1R,2S)-4,4-difluoro-2-N-[8-[6-(trifluoromethyl)-1H-indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine is N[C@@H]1CCC(F)(F)C[C@@H]1Nc1ncc2cncc(-c3c[nH]c4cc(C(F)(F)F)ccc34)c2n1.

What is the InChIKey of cis-(1R,2S)-4,4-difluoro-2-N-[8-[6-(trifluoromethyl)-1H-indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine?

The InChIKey is QZIJYLGBGCJNOV-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H19F5N6/c23-21(24)4-3-16(28)18(6-21)32-20-31-8-11-7-29-9-15(19(11)33-20)14-10-30-17-5-12(22(25,26)27)1-2-13(14)17/h1-2,5,7-10,16,18,30H,3-4,6,28H2,(H,31,32,33)/t16-,18+/m1/s1.

What are the key properties of cis-(1R,2S)-4,4-difluoro-2-N-[8-[6-(trifluoromethyl)-1H-indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine?

cis-(1R,2S)-4,4-difluoro-2-N-[8-[6-(trifluoromethyl)-1H-indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine has a molecular weight of 462.43 g/mol, XLogP of 5.12, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2S)-4,4-difluoro-2-N-[8-[6-(trifluoromethyl)-1H-indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine is sourced from PubChem (CID 90037328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).