2-[(3S)-1-[7-[[1-[(2-fluoro-4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

C40H56FN5O2 — CID 10439307

IUPAC2-[(3S)-1-[7-[[1-[(2-fluoro-4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
SMILESCOc1ccnc(F)c1CN1CCC(N(CCCCCCCN2CC[C@@H](C(C(N)=O)(c3ccccc3)c3ccccc3)C2)C(C)C)CC1
InChIInChI=1S/C40H56FN5O2/c1-31(2)46(35-21-27-45(28-22-35)30-36-37(48-3)19-23-43-38(36)41)25-14-6-4-5-13-24-44-26-20-34(29-44)40(39(42)47,32-15-9-7-10-16-32)33-17-11-8-12-18-33/h7-12,15-19,23,31,34-35H,4-6,13-14,20-22,24-30H2,1-3H3,(H2,42,47)/t34-/m1/s1
InChIKeyQDXLTIOVHVXVNF-UUWRZZSWSA-N
MW657.92 g/mol
LogP6.65
Rot. Bonds17

About 2-[(3S)-1-[7-[[1-[(2-fluoro-4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

2-[(3S)-1-[7-[[1-[(2-fluoro-4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (PubChem CID 10439307) has the molecular formula C40H56FN5O2 and a molecular weight of 657.92 g/mol. Its IUPAC name is 2-[(3S)-1-[7-[[1-[(2-fluoro-4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.

Molecular Properties

Compound Name2-[(3S)-1-[7-[[1-[(2-fluoro-4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
PubChem CID10439307
Molecular FormulaC40H56FN5O2
Molecular Weight657.92 g/mol
Exact Mass657.44
IUPAC Name2-[(3S)-1-[7-[[1-[(2-fluoro-4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
SMILESCOc1ccnc(F)c1CN1CCC(N(CCCCCCCN2CC[C@@H](C(C(N)=O)(c3ccccc3)c3ccccc3)C2)C(C)C)CC1
InChIInChI=1S/C40H56FN5O2/c1-31(2)46(35-21-27-45(28-22-35)30-36-37(48-3)19-23-43-38(36)41)25-14-6-4-5-13-24-44-26-20-34(29-44)40(39(42)47,32-15-9-7-10-16-32)33-17-11-8-12-18-33/h7-12,15-19,23,31,34-35H,4-6,13-14,20-22,24-30H2,1-3H3,(H2,42,47)/t34-/m1/s1
InChIKeyQDXLTIOVHVXVNF-UUWRZZSWSA-N
XLogP6.65
TPSA74.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.92
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[7-[[1-[(2-fluoro-4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The IUPAC name of 2-[(3S)-1-[7-[[1-[(2-fluoro-4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (CID 10439307) is 2-[(3S)-1-[7-[[1-[(2-fluoro-4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.
What is the SMILES notation for 2-[(3S)-1-[7-[[1-[(2-fluoro-4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The canonical SMILES for 2-[(3S)-1-[7-[[1-[(2-fluoro-4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is COc1ccnc(F)c1CN1CCC(N(CCCCCCCN2CC[C@@H](C(C(N)=O)(c3ccccc3)c3ccccc3)C2)C(C)C)CC1.
What is the InChIKey of 2-[(3S)-1-[7-[[1-[(2-fluoro-4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The InChIKey is QDXLTIOVHVXVNF-UUWRZZSWSA-N. The full InChI is InChI=1S/C40H56FN5O2/c1-31(2)46(35-21-27-45(28-22-35)30-36-37(48-3)19-23-43-38(36)41)25-14-6-4-5-13-24-44-26-20-34(29-44)40(39(42)47,32-15-9-7-10-16-32)33-17-11-8-12-18-33/h7-12,15-19,23,31,34-35H,4-6,13-14,20-22,24-30H2,1-3H3,(H2,42,47)/t34-/m1/s1.
What are the key properties of 2-[(3S)-1-[7-[[1-[(2-fluoro-4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
2-[(3S)-1-[7-[[1-[(2-fluoro-4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide has a molecular weight of 657.92 g/mol, XLogP of 6.65, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[7-[[1-[(2-fluoro-4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 10439307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).