(2S)-2-amino-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propan-2-ylpyrazol-5-yl]propanamide;(2S)-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide

C46H53F2N13O2S — CID 159495630

IUPAC(2S)-2-amino-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propan-2-ylpyrazol-5-yl]propanamide;(2S)-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide
SMILESCNc1cc(-c2cc(NC(=O)[C@@H](N)Cc3ccc(F)cc3)n(C(C)C)n2)ccn1.CNc1cc(-c2cc(NC(=O)[C@H](Cc3ccc(F)cc3)NCc3cscn3)n(C(C)C)n2)ccn1
InChIInChI=1S/C25H28FN7OS.C21H25FN6O/c1-16(2)33-24(12-21(32-33)18-8-9-28-23(11-18)27-3)31-25(34)22(29-13-20-14-35-15-30-20)10-17-4-6-19(26)7-5-17;1-13(2)28-20(12-18(27-28)15-8-9-25-19(11-15)24-3)26-21(29)17(23)10-14-4-6-16(22)7-5-14/h4-9,11-12,14-16,22,29H,10,13H2,1-3H3,(H,27,28)(H,31,34);4-9,11-13,17H,10,23H2,1-3H3,(H,24,25)(H,26,29)/t22-;17-/m00/s1
InChIKeyLYTAMWQQRRRZKW-CRMCKAOTSA-N
MW890.08 g/mol
LogP7.72
Rot. Bonds17

About (2S)-2-amino-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propan-2-ylpyrazol-5-yl]propanamide;(2S)-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide

(2S)-2-amino-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propan-2-ylpyrazol-5-yl]propanamide;(2S)-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide (PubChem CID 159495630) has the molecular formula C46H53F2N13O2S and a molecular weight of 890.08 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propan-2-ylpyrazol-5-yl]propanamide;(2S)-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propan-2-ylpyrazol-5-yl]propanamide;(2S)-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide
PubChem CID159495630
Molecular FormulaC46H53F2N13O2S
Molecular Weight890.08 g/mol
Exact Mass889.41
IUPAC Name(2S)-2-amino-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propan-2-ylpyrazol-5-yl]propanamide;(2S)-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide
SMILESCNc1cc(-c2cc(NC(=O)[C@@H](N)Cc3ccc(F)cc3)n(C(C)C)n2)ccn1.CNc1cc(-c2cc(NC(=O)[C@H](Cc3ccc(F)cc3)NCc3cscn3)n(C(C)C)n2)ccn1
InChIInChI=1S/C25H28FN7OS.C21H25FN6O/c1-16(2)33-24(12-21(32-33)18-8-9-28-23(11-18)27-3)31-25(34)22(29-13-20-14-35-15-30-20)10-17-4-6-19(26)7-5-17;1-13(2)28-20(12-18(27-28)15-8-9-25-19(11-15)24-3)26-21(29)17(23)10-14-4-6-16(22)7-5-14/h4-9,11-12,14-16,22,29H,10,13H2,1-3H3,(H,27,28)(H,31,34);4-9,11-13,17H,10,23H2,1-3H3,(H,24,25)(H,26,29)/t22-;17-/m00/s1
InChIKeyLYTAMWQQRRRZKW-CRMCKAOTSA-N
XLogP7.72
TPSA194.62 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500890.08
LogP ≤ 57.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze (2S)-2-amino-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propan-2-ylpyrazol-5-yl]propanamide;(2S)-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propan-2-ylpyrazol-5-yl]propanamide;(2S)-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide?
The IUPAC name of (2S)-2-amino-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propan-2-ylpyrazol-5-yl]propanamide;(2S)-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide (CID 159495630) is (2S)-2-amino-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propan-2-ylpyrazol-5-yl]propanamide;(2S)-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide.
What is the SMILES notation for (2S)-2-amino-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propan-2-ylpyrazol-5-yl]propanamide;(2S)-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide?
The canonical SMILES for (2S)-2-amino-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propan-2-ylpyrazol-5-yl]propanamide;(2S)-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide is CNc1cc(-c2cc(NC(=O)[C@@H](N)Cc3ccc(F)cc3)n(C(C)C)n2)ccn1.CNc1cc(-c2cc(NC(=O)[C@H](Cc3ccc(F)cc3)NCc3cscn3)n(C(C)C)n2)ccn1.
What is the InChIKey of (2S)-2-amino-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propan-2-ylpyrazol-5-yl]propanamide;(2S)-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide?
The InChIKey is LYTAMWQQRRRZKW-CRMCKAOTSA-N. The full InChI is InChI=1S/C25H28FN7OS.C21H25FN6O/c1-16(2)33-24(12-21(32-33)18-8-9-28-23(11-18)27-3)31-25(34)22(29-13-20-14-35-15-30-20)10-17-4-6-19(26)7-5-17;1-13(2)28-20(12-18(27-28)15-8-9-25-19(11-15)24-3)26-21(29)17(23)10-14-4-6-16(22)7-5-14/h4-9,11-12,14-16,22,29H,10,13H2,1-3H3,(H,27,28)(H,31,34);4-9,11-13,17H,10,23H2,1-3H3,(H,24,25)(H,26,29)/t22-;17-/m00/s1.
What are the key properties of (2S)-2-amino-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propan-2-ylpyrazol-5-yl]propanamide;(2S)-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide?
(2S)-2-amino-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propan-2-ylpyrazol-5-yl]propanamide;(2S)-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide has a molecular weight of 890.08 g/mol, XLogP of 7.72, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propan-2-ylpyrazol-5-yl]propanamide;(2S)-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide is sourced from PubChem (CID 159495630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).