tert-butyl-[(3R,5R)-1-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid

C30H33ClF2N6O3 — CID 166709619

IUPACtert-butyl-[(3R,5R)-1-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid
SMILESCc1c(-c2cc3ccc(Cl)nc3n2CC2CC2)nn2cc(C(=O)N3C[C@H](F)C[C@@H](N(C(=O)O)C(C)(C)C)C3)cc(F)c12
InChIInChI=1S/C30H33ClF2N6O3/c1-16-25(23-10-18-7-8-24(31)34-27(18)37(23)12-17-5-6-17)35-38-13-19(9-22(33)26(16)38)28(40)36-14-20(32)11-21(15-36)39(29(41)42)30(2,3)4/h7-10,13,17,20-21H,5-6,11-12,14-15H2,1-4H3,(H,41,42)/t20-,21-/m1/s1
InChIKeyQZWJGUFQTRSPBC-NHCUHLMSSA-N
MW599.08 g/mol
LogP6.19
Rot. Bonds5

About tert-butyl-[(3R,5R)-1-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid

tert-butyl-[(3R,5R)-1-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid (PubChem CID 166709619) has the molecular formula C30H33ClF2N6O3 and a molecular weight of 599.08 g/mol. Its IUPAC name is tert-butyl-[(3R,5R)-1-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3R,5R)-1-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid
PubChem CID166709619
Molecular FormulaC30H33ClF2N6O3
Molecular Weight599.08 g/mol
Exact Mass598.23
IUPAC Nametert-butyl-[(3R,5R)-1-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid
SMILESCc1c(-c2cc3ccc(Cl)nc3n2CC2CC2)nn2cc(C(=O)N3C[C@H](F)C[C@@H](N(C(=O)O)C(C)(C)C)C3)cc(F)c12
InChIInChI=1S/C30H33ClF2N6O3/c1-16-25(23-10-18-7-8-24(31)34-27(18)37(23)12-17-5-6-17)35-38-13-19(9-22(33)26(16)38)28(40)36-14-20(32)11-21(15-36)39(29(41)42)30(2,3)4/h7-10,13,17,20-21H,5-6,11-12,14-15H2,1-4H3,(H,41,42)/t20-,21-/m1/s1
InChIKeyQZWJGUFQTRSPBC-NHCUHLMSSA-N
XLogP6.19
TPSA95.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.08
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R,5R)-1-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3R,5R)-1-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid (CID 166709619) is tert-butyl-[(3R,5R)-1-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3R,5R)-1-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3R,5R)-1-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid is Cc1c(-c2cc3ccc(Cl)nc3n2CC2CC2)nn2cc(C(=O)N3C[C@H](F)C[C@@H](N(C(=O)O)C(C)(C)C)C3)cc(F)c12.
What is the InChIKey of tert-butyl-[(3R,5R)-1-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid?
The InChIKey is QZWJGUFQTRSPBC-NHCUHLMSSA-N. The full InChI is InChI=1S/C30H33ClF2N6O3/c1-16-25(23-10-18-7-8-24(31)34-27(18)37(23)12-17-5-6-17)35-38-13-19(9-22(33)26(16)38)28(40)36-14-20(32)11-21(15-36)39(29(41)42)30(2,3)4/h7-10,13,17,20-21H,5-6,11-12,14-15H2,1-4H3,(H,41,42)/t20-,21-/m1/s1.
What are the key properties of tert-butyl-[(3R,5R)-1-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid?
tert-butyl-[(3R,5R)-1-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid has a molecular weight of 599.08 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R,5R)-1-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamic acid is sourced from PubChem (CID 166709619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).