1,3-bis[4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-1,3-bis[(3S)-3-aminopyrrolidin-1-yl]propan-2-one

C47H46Cl2F2N8O3 — CID 174487858

IUPAC1,3-bis[4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-1,3-bis[(3S)-3-aminopyrrolidin-1-yl]propan-2-one
SMILESNc1ncc(-c2ccc(C(C(=O)C(c3ccc(-c4cnc(N)c(OCc5c(F)cccc5Cl)c4)cc3)N3CC[C@H](N)C3)N3CC[C@H](N)C3)cc2)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C47H46Cl2F2N8O3/c48-37-3-1-5-39(50)35(37)25-61-41-19-31(21-56-46(41)54)27-7-11-29(12-8-27)43(58-17-15-33(52)23-58)45(60)44(59-18-16-34(53)24-59)30-13-9-28(10-14-30)32-20-42(47(55)57-22-32)62-26-36-38(49)4-2-6-40(36)51/h1-14,19-22,33-34,43-44H,15-18,23-26,52-53H2,(H2,54,56)(H2,55,57)/t33-,34-,43?,44?/m0/s1
InChIKeyQLQFRJKVZNKGSP-QNCOECKJSA-N
MW879.84 g/mol
LogP8.14
Rot. Bonds14

About 1,3-bis[4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-1,3-bis[(3S)-3-aminopyrrolidin-1-yl]propan-2-one

1,3-bis[4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-1,3-bis[(3S)-3-aminopyrrolidin-1-yl]propan-2-one (PubChem CID 174487858) has the molecular formula C47H46Cl2F2N8O3 and a molecular weight of 879.84 g/mol. Its IUPAC name is 1,3-bis[4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-1,3-bis[(3S)-3-aminopyrrolidin-1-yl]propan-2-one.

Molecular Properties

Compound Name1,3-bis[4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-1,3-bis[(3S)-3-aminopyrrolidin-1-yl]propan-2-one
PubChem CID174487858
Molecular FormulaC47H46Cl2F2N8O3
Molecular Weight879.84 g/mol
Exact Mass878.30
IUPAC Name1,3-bis[4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-1,3-bis[(3S)-3-aminopyrrolidin-1-yl]propan-2-one
SMILESNc1ncc(-c2ccc(C(C(=O)C(c3ccc(-c4cnc(N)c(OCc5c(F)cccc5Cl)c4)cc3)N3CC[C@H](N)C3)N3CC[C@H](N)C3)cc2)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C47H46Cl2F2N8O3/c48-37-3-1-5-39(50)35(37)25-61-41-19-31(21-56-46(41)54)27-7-11-29(12-8-27)43(58-17-15-33(52)23-58)45(60)44(59-18-16-34(53)24-59)30-13-9-28(10-14-30)32-20-42(47(55)57-22-32)62-26-36-38(49)4-2-6-40(36)51/h1-14,19-22,33-34,43-44H,15-18,23-26,52-53H2,(H2,54,56)(H2,55,57)/t33-,34-,43?,44?/m0/s1
InChIKeyQLQFRJKVZNKGSP-QNCOECKJSA-N
XLogP8.14
TPSA171.87 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.84
LogP ≤ 58.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-1,3-bis[(3S)-3-aminopyrrolidin-1-yl]propan-2-one?
The IUPAC name of 1,3-bis[4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-1,3-bis[(3S)-3-aminopyrrolidin-1-yl]propan-2-one (CID 174487858) is 1,3-bis[4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-1,3-bis[(3S)-3-aminopyrrolidin-1-yl]propan-2-one.
What is the SMILES notation for 1,3-bis[4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-1,3-bis[(3S)-3-aminopyrrolidin-1-yl]propan-2-one?
The canonical SMILES for 1,3-bis[4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-1,3-bis[(3S)-3-aminopyrrolidin-1-yl]propan-2-one is Nc1ncc(-c2ccc(C(C(=O)C(c3ccc(-c4cnc(N)c(OCc5c(F)cccc5Cl)c4)cc3)N3CC[C@H](N)C3)N3CC[C@H](N)C3)cc2)cc1OCc1c(F)cccc1Cl.
What is the InChIKey of 1,3-bis[4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-1,3-bis[(3S)-3-aminopyrrolidin-1-yl]propan-2-one?
The InChIKey is QLQFRJKVZNKGSP-QNCOECKJSA-N. The full InChI is InChI=1S/C47H46Cl2F2N8O3/c48-37-3-1-5-39(50)35(37)25-61-41-19-31(21-56-46(41)54)27-7-11-29(12-8-27)43(58-17-15-33(52)23-58)45(60)44(59-18-16-34(53)24-59)30-13-9-28(10-14-30)32-20-42(47(55)57-22-32)62-26-36-38(49)4-2-6-40(36)51/h1-14,19-22,33-34,43-44H,15-18,23-26,52-53H2,(H2,54,56)(H2,55,57)/t33-,34-,43?,44?/m0/s1.
What are the key properties of 1,3-bis[4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-1,3-bis[(3S)-3-aminopyrrolidin-1-yl]propan-2-one?
1,3-bis[4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-1,3-bis[(3S)-3-aminopyrrolidin-1-yl]propan-2-one has a molecular weight of 879.84 g/mol, XLogP of 8.14, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-1,3-bis[(3S)-3-aminopyrrolidin-1-yl]propan-2-one is sourced from PubChem (CID 174487858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).