[(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone

C31H34F3N7O — CID 70953492

IUPAC[(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone
SMILESO=C(C1CCCN(c2cc(C(F)(F)F)ccn2)C1)N1CC[C@H](NC2CC=C(c3ccc(-c4ncccn4)cn3)CC2)C1
InChIInChI=1S/C31H34F3N7O/c32-31(33,34)24-10-14-35-28(17-24)40-15-1-3-23(19-40)30(42)41-16-11-26(20-41)39-25-7-4-21(5-8-25)27-9-6-22(18-38-27)29-36-12-2-13-37-29/h2,4,6,9-10,12-14,17-18,23,25-26,39H,1,3,5,7-8,11,15-16,19-20H2/t23?,25?,26-/m0/s1
InChIKeyNRUCRIDLZLLHCW-HEIUKZKOSA-N
MW577.66 g/mol
LogP5.00
Rot. Bonds6

About [(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone

[(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone (PubChem CID 70953492) has the molecular formula C31H34F3N7O and a molecular weight of 577.66 g/mol. Its IUPAC name is [(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone
PubChem CID70953492
Molecular FormulaC31H34F3N7O
Molecular Weight577.66 g/mol
Exact Mass577.28
IUPAC Name[(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone
SMILESO=C(C1CCCN(c2cc(C(F)(F)F)ccn2)C1)N1CC[C@H](NC2CC=C(c3ccc(-c4ncccn4)cn3)CC2)C1
InChIInChI=1S/C31H34F3N7O/c32-31(33,34)24-10-14-35-28(17-24)40-15-1-3-23(19-40)30(42)41-16-11-26(20-41)39-25-7-4-21(5-8-25)27-9-6-22(18-38-27)29-36-12-2-13-37-29/h2,4,6,9-10,12-14,17-18,23,25-26,39H,1,3,5,7-8,11,15-16,19-20H2/t23?,25?,26-/m0/s1
InChIKeyNRUCRIDLZLLHCW-HEIUKZKOSA-N
XLogP5.00
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.66
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone?
The IUPAC name of [(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone (CID 70953492) is [(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone.
What is the SMILES notation for [(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone?
The canonical SMILES for [(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone is O=C(C1CCCN(c2cc(C(F)(F)F)ccn2)C1)N1CC[C@H](NC2CC=C(c3ccc(-c4ncccn4)cn3)CC2)C1.
What is the InChIKey of [(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone?
The InChIKey is NRUCRIDLZLLHCW-HEIUKZKOSA-N. The full InChI is InChI=1S/C31H34F3N7O/c32-31(33,34)24-10-14-35-28(17-24)40-15-1-3-23(19-40)30(42)41-16-11-26(20-41)39-25-7-4-21(5-8-25)27-9-6-22(18-38-27)29-36-12-2-13-37-29/h2,4,6,9-10,12-14,17-18,23,25-26,39H,1,3,5,7-8,11,15-16,19-20H2/t23?,25?,26-/m0/s1.
What are the key properties of [(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone?
[(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone has a molecular weight of 577.66 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone is sourced from PubChem (CID 70953492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).