3-(2-fluoro-4-pyridinyl)-5-[4-(4-methoxycyclohexyl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine

C27H31FN4O — CID 155425895

IUPAC3-(2-fluoro-4-pyridinyl)-5-[4-(4-methoxycyclohexyl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine
SMILESCOC1CCC(c2ccc(-c3cnc(N)c(-c4ccnc(F)c4)c3)cc2[C@@H]2CCCN2)CC1
InChIInChI=1S/C27H31FN4O/c1-33-21-7-4-17(5-8-21)22-9-6-18(13-24(22)25-3-2-11-30-25)20-14-23(27(29)32-16-20)19-10-12-31-26(28)15-19/h6,9-10,12-17,21,25,30H,2-5,7-8,11H2,1H3,(H2,29,32)/t17?,21?,25-/m0/s1
InChIKeyVRFKJBSYMUKSEJ-FMYUDYQQSA-N
MW446.57 g/mol
LogP5.63
Rot. Bonds5

About 3-(2-fluoro-4-pyridinyl)-5-[4-(4-methoxycyclohexyl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine

3-(2-fluoro-4-pyridinyl)-5-[4-(4-methoxycyclohexyl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine (PubChem CID 155425895) has the molecular formula C27H31FN4O and a molecular weight of 446.57 g/mol. Its IUPAC name is 3-(2-fluoro-4-pyridinyl)-5-[4-(4-methoxycyclohexyl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine.

Molecular Properties

Compound Name3-(2-fluoro-4-pyridinyl)-5-[4-(4-methoxycyclohexyl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine
PubChem CID155425895
Molecular FormulaC27H31FN4O
Molecular Weight446.57 g/mol
Exact Mass446.25
IUPAC Name3-(2-fluoro-4-pyridinyl)-5-[4-(4-methoxycyclohexyl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine
SMILESCOC1CCC(c2ccc(-c3cnc(N)c(-c4ccnc(F)c4)c3)cc2[C@@H]2CCCN2)CC1
InChIInChI=1S/C27H31FN4O/c1-33-21-7-4-17(5-8-21)22-9-6-18(13-24(22)25-3-2-11-30-25)20-14-23(27(29)32-16-20)19-10-12-31-26(28)15-19/h6,9-10,12-17,21,25,30H,2-5,7-8,11H2,1H3,(H2,29,32)/t17?,21?,25-/m0/s1
InChIKeyVRFKJBSYMUKSEJ-FMYUDYQQSA-N
XLogP5.63
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-pyridinyl)-5-[4-(4-methoxycyclohexyl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine?
The IUPAC name of 3-(2-fluoro-4-pyridinyl)-5-[4-(4-methoxycyclohexyl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine (CID 155425895) is 3-(2-fluoro-4-pyridinyl)-5-[4-(4-methoxycyclohexyl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine.
What is the SMILES notation for 3-(2-fluoro-4-pyridinyl)-5-[4-(4-methoxycyclohexyl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine?
The canonical SMILES for 3-(2-fluoro-4-pyridinyl)-5-[4-(4-methoxycyclohexyl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine is COC1CCC(c2ccc(-c3cnc(N)c(-c4ccnc(F)c4)c3)cc2[C@@H]2CCCN2)CC1.
What is the InChIKey of 3-(2-fluoro-4-pyridinyl)-5-[4-(4-methoxycyclohexyl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine?
The InChIKey is VRFKJBSYMUKSEJ-FMYUDYQQSA-N. The full InChI is InChI=1S/C27H31FN4O/c1-33-21-7-4-17(5-8-21)22-9-6-18(13-24(22)25-3-2-11-30-25)20-14-23(27(29)32-16-20)19-10-12-31-26(28)15-19/h6,9-10,12-17,21,25,30H,2-5,7-8,11H2,1H3,(H2,29,32)/t17?,21?,25-/m0/s1.
What are the key properties of 3-(2-fluoro-4-pyridinyl)-5-[4-(4-methoxycyclohexyl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine?
3-(2-fluoro-4-pyridinyl)-5-[4-(4-methoxycyclohexyl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine has a molecular weight of 446.57 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-pyridinyl)-5-[4-(4-methoxycyclohexyl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine is sourced from PubChem (CID 155425895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).