N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-4-amine

C22H22ClFN4OS — CID 130332572

IUPACN-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-4-amine
SMILESCOc1ncc(Cl)cc1SNc1ccnc(-c2ccc(CN3CCCC3)c(F)c2)c1
InChIInChI=1S/C22H22ClFN4OS/c1-29-22-21(11-17(23)13-26-22)30-27-18-6-7-25-20(12-18)15-4-5-16(19(24)10-15)14-28-8-2-3-9-28/h4-7,10-13H,2-3,8-9,14H2,1H3,(H,25,27)
InChIKeySRQHUBVDKMJGKE-UHFFFAOYSA-N
MW444.96 g/mol
LogP5.66
Rot. Bonds7

About N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-4-amine

N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-4-amine (PubChem CID 130332572) has the molecular formula C22H22ClFN4OS and a molecular weight of 444.96 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-4-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-4-amine
PubChem CID130332572
Molecular FormulaC22H22ClFN4OS
Molecular Weight444.96 g/mol
Exact Mass444.12
IUPAC NameN-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-4-amine
SMILESCOc1ncc(Cl)cc1SNc1ccnc(-c2ccc(CN3CCCC3)c(F)c2)c1
InChIInChI=1S/C22H22ClFN4OS/c1-29-22-21(11-17(23)13-26-22)30-27-18-6-7-25-20(12-18)15-4-5-16(19(24)10-15)14-28-8-2-3-9-28/h4-7,10-13H,2-3,8-9,14H2,1H3,(H,25,27)
InChIKeySRQHUBVDKMJGKE-UHFFFAOYSA-N
XLogP5.66
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.96
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-4-amine?
The IUPAC name of N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-4-amine (CID 130332572) is N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-4-amine.
What is the SMILES notation for N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-4-amine?
The canonical SMILES for N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-4-amine is COc1ncc(Cl)cc1SNc1ccnc(-c2ccc(CN3CCCC3)c(F)c2)c1.
What is the InChIKey of N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-4-amine?
The InChIKey is SRQHUBVDKMJGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4OS/c1-29-22-21(11-17(23)13-26-22)30-27-18-6-7-25-20(12-18)15-4-5-16(19(24)10-15)14-28-8-2-3-9-28/h4-7,10-13H,2-3,8-9,14H2,1H3,(H,25,27).
What are the key properties of N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-4-amine?
N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-4-amine has a molecular weight of 444.96 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-4-amine is sourced from PubChem (CID 130332572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).