[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C28H29ClF2N4O2 — CID 54576601

IUPAC[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESNc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cc1OCc1c(F)ccc(F)c1Cl
InChIInChI=1S/C28H29ClF2N4O2/c29-26-22(23(30)9-10-24(26)31)17-37-25-14-20(15-33-27(25)32)18-5-7-19(8-6-18)28(36)35-13-3-4-21(35)16-34-11-1-2-12-34/h5-10,14-15,21H,1-4,11-13,16-17H2,(H2,32,33)/t21-/m1/s1
InChIKeyMRXRQVJWPLAKHY-OAQYLSRUSA-N
MW527.02 g/mol
LogP5.54
Rot. Bonds7

About [4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 54576601) has the molecular formula C28H29ClF2N4O2 and a molecular weight of 527.02 g/mol. Its IUPAC name is [4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID54576601
Molecular FormulaC28H29ClF2N4O2
Molecular Weight527.02 g/mol
Exact Mass526.19
IUPAC Name[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESNc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cc1OCc1c(F)ccc(F)c1Cl
InChIInChI=1S/C28H29ClF2N4O2/c29-26-22(23(30)9-10-24(26)31)17-37-25-14-20(15-33-27(25)32)18-5-7-19(8-6-18)28(36)35-13-3-4-21(35)16-34-11-1-2-12-34/h5-10,14-15,21H,1-4,11-13,16-17H2,(H2,32,33)/t21-/m1/s1
InChIKeyMRXRQVJWPLAKHY-OAQYLSRUSA-N
XLogP5.54
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.02
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 54576601) is [4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is Nc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cc1OCc1c(F)ccc(F)c1Cl.
What is the InChIKey of [4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is MRXRQVJWPLAKHY-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H29ClF2N4O2/c29-26-22(23(30)9-10-24(26)31)17-37-25-14-20(15-33-27(25)32)18-5-7-19(8-6-18)28(36)35-13-3-4-21(35)16-34-11-1-2-12-34/h5-10,14-15,21H,1-4,11-13,16-17H2,(H2,32,33)/t21-/m1/s1.
What are the key properties of [4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 527.02 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 54576601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).