2-[(2R)-1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]pyrrolidin-2-yl]acetonitrile

About 2-[(2R)-1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]pyrrolidin-2-yl]acetonitrile

2-[(2R)-1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]pyrrolidin-2-yl]acetonitrile (PubChem CID 174338366) has the molecular formula C24H20Cl2FN7O and a molecular weight of 512.38 g/mol. Its IUPAC name is 2-[(2R)-1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]pyrrolidin-2-yl]acetonitrile.

Molecular Properties

Compound Name	2-[(2R)-1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]pyrrolidin-2-yl]acetonitrile
PubChem CID	174338366
Molecular Formula	C24H20Cl2FN7O
Molecular Weight	512.38 g/mol
Exact Mass	511.11
IUPAC Name	2-[(2R)-1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]pyrrolidin-2-yl]acetonitrile
SMILES	N#CC[C@H]1CCCN1c1ccc(-c2n[nH]c3cc(F)c(O[C@H](N)c4c(Cl)cncc4Cl)cc23)cn1
InChI	InChI=1S/C24H20Cl2FN7O/c25-16-11-30-12-17(26)22(16)24(29)35-20-8-15-19(9-18(20)27)32-33-23(15)13-3-4-21(31-10-13)34-7-1-2-14(34)5-6-28/h3-4,8-12,14,24H,1-2,5,7,29H2,(H,32,33)/t14-,24+/m1/s1
InChIKey	FRBAGUKVKVIREF-SHACYNPGSA-N
XLogP	5.38
TPSA	116.74 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.38
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]pyrrolidin-2-yl]acetonitrile?

The IUPAC name of 2-[(2R)-1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]pyrrolidin-2-yl]acetonitrile (CID 174338366) is 2-[(2R)-1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]pyrrolidin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2R)-1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]pyrrolidin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2R)-1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]pyrrolidin-2-yl]acetonitrile is N#CC[C@H]1CCCN1c1ccc(-c2n[nH]c3cc(F)c(O[C@H](N)c4c(Cl)cncc4Cl)cc23)cn1.

What is the InChIKey of 2-[(2R)-1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]pyrrolidin-2-yl]acetonitrile?

The InChIKey is FRBAGUKVKVIREF-SHACYNPGSA-N. The full InChI is InChI=1S/C24H20Cl2FN7O/c25-16-11-30-12-17(26)22(16)24(29)35-20-8-15-19(9-18(20)27)32-33-23(15)13-3-4-21(31-10-13)34-7-1-2-14(34)5-6-28/h3-4,8-12,14,24H,1-2,5,7,29H2,(H,32,33)/t14-,24+/m1/s1.

What are the key properties of 2-[(2R)-1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]pyrrolidin-2-yl]acetonitrile?

2-[(2R)-1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]pyrrolidin-2-yl]acetonitrile has a molecular weight of 512.38 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]pyrrolidin-2-yl]acetonitrile is sourced from PubChem (CID 174338366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).